methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]pyridine-3-carboxylate

Systemtic Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]pyridine-3-carboxylate Openeye Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]pyridine-3-carboxylate CAS Name: 6-[[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]amino]-oxomethyl]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 6-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]pyridine-3-carboxylate Traditional Name: 6-[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]carbamoyl]nicotinic acid methyl ester Formula: C22H21N3O3S2 MolecularWeight: 439.55044

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=NC=C(C=C3)C(=O)OC

Isomeric SMILES

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=NC=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H21N3O3S2/c1-3-4-5-6-7-12-29-22-25-17-11-9-16(13-19(17)30-22)24-20(26)18-10-8-15(14-23-18)21(27)28-2/h8-11,13-14H,3-4,7,12H2,1-2H3,(H,24,26)