N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

C13H11FN2O2S3 — CID 40892331

IUPACN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C13H11FN2O2S3/c1-2-16-10-6-5-9(14)8-11(10)20-13(16)15-21(17,18)12-4-3-7-19-12/h3-8H,2H2,1H3
InChIKeyPYFGXANRQVIBJJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.21
Rot. Bonds3

About N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 40892331) has the molecular formula C13H11FN2O2S3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID40892331
Molecular FormulaC13H11FN2O2S3
Molecular Weight342.44 g/mol
Exact Mass342.00
IUPAC NameN-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESCCn1c(=NS(=O)(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C13H11FN2O2S3/c1-2-16-10-6-5-9(14)8-11(10)20-13(16)15-21(17,18)12-4-3-7-19-12/h3-8H,2H2,1H3
InChIKeyPYFGXANRQVIBJJ-UHFFFAOYSA-N
XLogP3.21
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(NZ)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938161
(NZ)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16936963
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-sulfonamide
CID 40892454
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
(NZ)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938019
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
(NZ)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938162
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892434
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
methyl 2-(6-methylsulfanyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazol-3-yl)acetate
CID 40892505
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892491

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 40892331) is N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is PYFGXANRQVIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S3/c1-2-16-10-6-5-9(14)8-11(10)20-13(16)15-21(17,18)12-4-3-7-19-12/h3-8H,2H2,1H3.
What are the key properties of N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 342.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).