4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide

C19H19ClN2O3S2 — CID 41087126

IUPAC4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccccc3)n(C)c12
InChIInChI=1S/C19H19ClN2O3S2/c1-13-10-11-15(20)18-17(13)22(2)19(26-18)21-16(23)9-6-12-27(24,25)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3/b21-19-
InChIKeyJXIFKLXADKSXQZ-VZCXRCSSSA-N
MW422.96 g/mol
LogP3.88
Rot. Bonds5

About 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide

4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 41087126) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID41087126
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccccc3)n(C)c12
InChIInChI=1S/C19H19ClN2O3S2/c1-13-10-11-15(20)18-17(13)22(2)19(26-18)21-16(23)9-6-12-27(24,25)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3/b21-19-
InChIKeyJXIFKLXADKSXQZ-VZCXRCSSSA-N
XLogP3.88
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 ≤ 53.88
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-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387905
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
3-benzylsulfonyl-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42523835
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
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-fluorophenyl)sulfonylbutanamide
CID 41087476
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126782
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
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 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide (CID 41087126) is 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide is Cc1ccc(Cl)c2s/c(=N\C(=O)CCCS(=O)(=O)c3ccccc3)n(C)c12.
What is the InChIKey of 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is JXIFKLXADKSXQZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c1-13-10-11-15(20)18-17(13)22(2)19(26-18)21-16(23)9-6-12-27(24,25)14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3/b21-19-.
What are the key properties of 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 422.96 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 41087126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).