N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide

C18H13FN2O2S3 — CID 45270564

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H13FN2O2S3/c1-11-6-7-12(10-14(11)19)26(22,23)21-18-13(8-9-24-18)17-20-15-4-2-3-5-16(15)25-17/h2-10,21H,1H3
InChIKeyREKSOFQCYQJPDW-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.27
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 45270564) has the molecular formula C18H13FN2O2S3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID45270564
Molecular FormulaC18H13FN2O2S3
Molecular Weight404.51 g/mol
Exact Mass404.01
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H13FN2O2S3/c1-11-6-7-12(10-14(11)19)26(22,23)21-18-13(8-9-24-18)17-20-15-4-2-3-5-16(15)25-17/h2-10,21H,1H3
InChIKeyREKSOFQCYQJPDW-UHFFFAOYSA-N
XLogP5.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 45270564) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1F.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is REKSOFQCYQJPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S3/c1-11-6-7-12(10-14(11)19)26(22,23)21-18-13(8-9-24-18)17-20-15-4-2-3-5-16(15)25-17/h2-10,21H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 45270564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).