4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

C17H15ClN2O4S3 — CID 40892067

IUPAC4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H15ClN2O4S3/c1-3-10-20-15-9-8-14(26(2,21)22)11-16(15)25-17(20)19-27(23,24)13-6-4-12(18)5-7-13/h3-9,11H,1,10H2,2H3
InChIKeyZWLLIMCGVXXCOM-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.24
Rot. Bonds5

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

4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 40892067) has the molecular formula C17H15ClN2O4S3 and a molecular weight of 442.97 g/mol. Its IUPAC name is 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID40892067
Molecular FormulaC17H15ClN2O4S3
Molecular Weight442.97 g/mol
Exact Mass441.99
IUPAC Name4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H15ClN2O4S3/c1-3-10-20-15-9-8-14(26(2,21)22)11-16(15)25-17(20)19-27(23,24)13-6-4-12(18)5-7-13/h3-9,11H,1,10H2,2H3
InChIKeyZWLLIMCGVXXCOM-UHFFFAOYSA-N
XLogP3.24
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937745
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892434
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40891763
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849398
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 40892067) is 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is ZWLLIMCGVXXCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S3/c1-3-10-20-15-9-8-14(26(2,21)22)11-16(15)25-17(20)19-27(23,24)13-6-4-12(18)5-7-13/h3-9,11H,1,10H2,2H3.
What are the key properties of 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 442.97 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 40892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).