methyl 3-[(3Z)-5-tert-butyl-3-(5-chloranyl-3H-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]propanoate

Systemtic Name: methyl 3-[(3Z)-5-tert-butyl-3-(5-chloranyl-3H-1,3-benzothiazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]propanoate Openeye Name: methyl 3-[(3Z)-5-tert-butyl-3-(5-chloro-3H-1,3-benzothiazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]propanoate CAS Name: 3-[(3Z)-5-tert-butyl-3-(5-chloro-3H-1,3-benzothiazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]propanoic acid methyl ester IUPAC Name: methyl 3-[(3Z)-5-tert-butyl-3-(5-chloro-3H-1,3-benzothiazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]propanoate Traditional Name: 3-[(3Z)-5-tert-butyl-3-(5-chloro-3H-1,3-benzothiazol-2-ylidene)-4-keto-cyclohexa-1,5-dien-1-yl]propionic acid methyl ester Formula: C21H22ClNO3S MolecularWeight: 403.92228

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C2NC3=C(S2)C=CC(=C3)Cl)C1=O)CCC(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC(=C/C(=C/2\NC3=C(S2)C=CC(=C3)Cl)/C1=O)CCC(=O)OC

InChI

InChI=1S/C21H22ClNO3S/c1-21(2,3)15-10-12(5-8-18(24)26-4)9-14(19(15)25)20-23-16-11-13(22)6-7-17(16)27-20/h6-7,9-11,23H,5,8H2,1-4H3/b20-14-