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

C16H12ClFN2O2S2 — CID 40892068

IUPAC4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21
InChIInChI=1S/C16H12ClFN2O2S2/c1-2-10-20-15-13(18)4-3-5-14(15)23-16(20)19-24(21,22)12-8-6-11(17)7-9-12/h2-9H,1,10H2
InChIKeyRNMGFYPLPFLKGQ-UHFFFAOYSA-N
MW382.87 g/mol
LogP3.97
Rot. Bonds4

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

4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 40892068) has the molecular formula C16H12ClFN2O2S2 and a molecular weight of 382.87 g/mol. Its IUPAC name is 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID40892068
Molecular FormulaC16H12ClFN2O2S2
Molecular Weight382.87 g/mol
Exact Mass382.00
IUPAC Name4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21
InChIInChI=1S/C16H12ClFN2O2S2/c1-2-10-20-15-13(18)4-3-5-14(15)23-16(20)19-24(21,22)12-8-6-11(17)7-9-12/h2-9H,1,10H2
InChIKeyRNMGFYPLPFLKGQ-UHFFFAOYSA-N
XLogP3.97
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16937681
3-[(4-chlorophenyl)sulfonylamino]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043017
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891887
(NZ)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937296
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937745
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
(NE)-N-(4-chloro-5-formyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 44791596
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40849360
2,5-dichloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 3536157
4-(diethylsulfamoyl)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4614783
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41324219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 40892068) is 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cccc(F)c21.
What is the InChIKey of 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is RNMGFYPLPFLKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2S2/c1-2-10-20-15-13(18)4-3-5-14(15)23-16(20)19-24(21,22)12-8-6-11(17)7-9-12/h2-9H,1,10H2.
What are the key properties of 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 382.87 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 40892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).