4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide

C19H19ClN2O3S2 — CID 25406819

IUPAC4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3S2/c1-2-22-16-11-10-14(20)13-17(16)26-19(22)21-18(23)9-6-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b21-19-
InChIKeyCKTPMAKPHLKHKU-VZCXRCSSSA-N
MW422.96 g/mol
LogP4.06
Rot. Bonds6

About 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide

4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 25406819) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID25406819
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O3S2/c1-2-22-16-11-10-14(20)13-17(16)26-19(22)21-18(23)9-6-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b21-19-
InChIKeyCKTPMAKPHLKHKU-VZCXRCSSSA-N
XLogP4.06
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide (CID 25406819) is 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide is CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is CKTPMAKPHLKHKU-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-2-22-16-11-10-14(20)13-17(16)26-19(22)21-18(23)9-6-12-27(24,25)15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3/b21-19-.
What are the key properties of 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 422.96 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25406819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).