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

C16H12F2N2O3S2 — CID 50800397

IUPAC2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C16H12F2N2O3S2/c1-2-7-20-13-5-4-11(9-14(13)24-16(20)21)19-25(22,23)15-6-3-10(17)8-12(15)18/h2-6,8-9,19H,1,7H2
InChIKeyXEEABPCFBXNCIX-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.33
Rot. Bonds5

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

2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50800397) has the molecular formula C16H12F2N2O3S2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50800397
Molecular FormulaC16H12F2N2O3S2
Molecular Weight382.41 g/mol
Exact Mass382.03
IUPAC Name2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESC=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21
InChIInChI=1S/C16H12F2N2O3S2/c1-2-7-20-13-5-4-11(9-14(13)24-16(20)21)19-25(22,23)15-6-3-10(17)8-12(15)18/h2-6,8-9,19H,1,7H2
InChIKeyXEEABPCFBXNCIX-UHFFFAOYSA-N
XLogP3.33
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.33
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

4-chloro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800229
N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 50800245
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,4-difluorobenzenesulfonamide
CID 40958195
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849398
N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)cyclopropanecarboxamide
CID 46352480
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839999
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
2,4-difluoro-N-[4-(methanesulfonamido)phenyl]benzenesulfonamide
CID 31073462

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50800397) is 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide is C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21.
What is the InChIKey of 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is XEEABPCFBXNCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O3S2/c1-2-7-20-13-5-4-11(9-14(13)24-16(20)21)19-25(22,23)15-6-3-10(17)8-12(15)18/h2-6,8-9,19H,1,7H2.
What are the key properties of 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 382.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(2-oxo-3-prop-2-enyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50800397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).