N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide

C18H12ClFN2O2S3 — CID 45269696

IUPACN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H12ClFN2O2S3/c1-10-9-25-18(16(10)17-21-14-4-2-3-5-15(14)26-17)22-27(23,24)11-6-7-13(20)12(19)8-11/h2-9,22H,1H3
InChIKeySFIJIHRGISVTNY-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.93
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 45269696) has the molecular formula C18H12ClFN2O2S3 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID45269696
Molecular FormulaC18H12ClFN2O2S3
Molecular Weight438.96 g/mol
Exact Mass437.97
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H12ClFN2O2S3/c1-10-9-25-18(16(10)17-21-14-4-2-3-5-15(14)26-17)22-27(23,24)11-6-7-13(20)12(19)8-11/h2-9,22H,1H3
InChIKeySFIJIHRGISVTNY-UHFFFAOYSA-N
XLogP5.93
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.93
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)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide (CID 45269696) is N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide is Cc1csc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1-c1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is SFIJIHRGISVTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O2S3/c1-10-9-25-18(16(10)17-21-14-4-2-3-5-15(14)26-17)22-27(23,24)11-6-7-13(20)12(19)8-11/h2-9,22H,1H3.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 438.96 g/mol, XLogP of 5.93, 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)-4-methylthiophen-2-yl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 45269696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).