3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide

C19H19ClN2O3S2 — CID 42387864

IUPAC3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C19H19ClN2O3S2/c1-3-22-18-13(2)15(20)9-10-16(18)26-19(22)21-17(23)11-12-27(24,25)14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3/b21-19-
InChIKeyKRWKXIGFORFOJP-VZCXRCSSSA-N
MW422.96 g/mol
LogP3.98
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 42387864) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID42387864
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C19H19ClN2O3S2/c1-3-22-18-13(2)15(20)9-10-16(18)26-19(22)21-17(23)11-12-27(24,25)14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3/b21-19-
InChIKeyKRWKXIGFORFOJP-VZCXRCSSSA-N
XLogP3.98
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871
3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153853
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
CID 7153851
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide (CID 42387864) is 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide is CCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is KRWKXIGFORFOJP-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-3-22-18-13(2)15(20)9-10-16(18)26-19(22)21-17(23)11-12-27(24,25)14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3/b21-19-.
What are the key properties of 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 422.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 42387864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).