N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide

C18H16BrClN2O3S2 — CID 25407765

IUPACN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(Br)c21
InChIInChI=1S/C18H16BrClN2O3S2/c1-22-17-14(19)4-2-5-15(17)26-18(22)21-16(23)6-3-11-27(24,25)13-9-7-12(20)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3/b21-18-
InChIKeyFHRBLRLTXZHKCN-UZYVYHOESA-N
MW487.83 g/mol
LogP4.34
Rot. Bonds5

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide (PubChem CID 25407765) has the molecular formula C18H16BrClN2O3S2 and a molecular weight of 487.83 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
PubChem CID25407765
Molecular FormulaC18H16BrClN2O3S2
Molecular Weight487.83 g/mol
Exact Mass485.95
IUPAC NameN-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide
SMILESCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(Br)c21
InChIInChI=1S/C18H16BrClN2O3S2/c1-22-17-14(19)4-2-5-15(17)26-18(22)21-16(23)6-3-11-27(24,25)13-9-7-12(20)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3/b21-18-
InChIKeyFHRBLRLTXZHKCN-UZYVYHOESA-N
XLogP4.34
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087472
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126959
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41087476
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407614
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087357
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide?
The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide (CID 25407765) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide is Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(Br)c21.
What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide?
The InChIKey is FHRBLRLTXZHKCN-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16BrClN2O3S2/c1-22-17-14(19)4-2-5-15(17)26-18(22)21-16(23)6-3-11-27(24,25)13-9-7-12(20)8-10-13/h2,4-5,7-10H,3,6,11H2,1H3/b21-18-.
What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide?
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide has a molecular weight of 487.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-chlorophenyl)sulfonylbutanamide is sourced from PubChem (CID 25407765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).