4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C16H13ClN2O3S2 — CID 50800229

IUPAC4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H13ClN2O3S2/c1-2-9-19-14-8-5-12(10-15(14)23-16(19)20)18-24(21,22)13-6-3-11(17)4-7-13/h2-8,10,18H,1,9H2
InChIKeyXBMVLCHZMXXUJS-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.70
Rot. Bonds5

About 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide

4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50800229) has the molecular formula C16H13ClN2O3S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50800229
Molecular FormulaC16H13ClN2O3S2
Molecular Weight380.88 g/mol
Exact Mass380.01
IUPAC Name4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C16H13ClN2O3S2/c1-2-9-19-14-8-5-12(10-15(14)23-16(19)20)18-24(21,22)13-6-3-11(17)4-7-13/h2-8,10,18H,1,9H2
InChIKeyXBMVLCHZMXXUJS-UHFFFAOYSA-N
XLogP3.70
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 50800245
2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800397
4-[(4-chlorophenyl)sulfonylamino]-N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045072
3-[(4-chlorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043014
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100751718
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043017
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50800229) is 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide is C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is XBMVLCHZMXXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3S2/c1-2-9-19-14-8-5-12(10-15(14)23-16(19)20)18-24(21,22)13-6-3-11(17)4-7-13/h2-8,10,18H,1,9H2.
What are the key properties of 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 380.88 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50800229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).