4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

C19H19ClN2O4S2 — CID 25407614

IUPAC4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2C
InChIInChI=1S/C19H19ClN2O4S2/c1-22-16-10-7-14(26-2)12-17(16)27-19(22)21-18(23)4-3-11-28(24,25)15-8-5-13(20)6-9-15/h5-10,12H,3-4,11H2,1-2H3/b21-19-
InChIKeyLUTAJPDJPJNFGU-VZCXRCSSSA-N
MW438.96 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide

4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 25407614) has the molecular formula C19H19ClN2O4S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID25407614
Molecular FormulaC19H19ClN2O4S2
Molecular Weight438.96 g/mol
Exact Mass438.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2C
InChIInChI=1S/C19H19ClN2O4S2/c1-22-16-10-7-14(26-2)12-17(16)27-19(22)21-18(23)4-3-11-28(24,25)15-8-5-13(20)6-9-15/h5-10,12H,3-4,11H2,1-2H3/b21-19-
InChIKeyLUTAJPDJPJNFGU-VZCXRCSSSA-N
XLogP3.58
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
CID 25407765
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide (CID 25407614) is 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is COc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2C.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is LUTAJPDJPJNFGU-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O4S2/c1-22-16-10-7-14(26-2)12-17(16)27-19(22)21-18(23)4-3-11-28(24,25)15-8-5-13(20)6-9-15/h5-10,12H,3-4,11H2,1-2H3/b21-19-.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 438.96 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25407614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).