[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate

C21H18ClFN4O2S — CID 89459662

IUPAC[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
SMILESCCn1cnc2cc(NC(=O)OCc3sc(-c4ccc(F)cc4Cl)nc3C)ccc21
InChIInChI=1S/C21H18ClFN4O2S/c1-3-27-11-24-17-9-14(5-7-18(17)27)26-21(28)29-10-19-12(2)25-20(30-19)15-6-4-13(23)8-16(15)22/h4-9,11H,3,10H2,1-2H3,(H,26,28)
InChIKeyBKIHOSFGRCAPHJ-UHFFFAOYSA-N
MW444.92 g/mol
LogP6.03
Rot. Bonds5

About [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate

[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate (PubChem CID 89459662) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
PubChem CID89459662
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
SMILESCCn1cnc2cc(NC(=O)OCc3sc(-c4ccc(F)cc4Cl)nc3C)ccc21
InChIInChI=1S/C21H18ClFN4O2S/c1-3-27-11-24-17-9-14(5-7-18(17)27)26-21(28)29-10-19-12(2)25-20(30-19)15-6-4-13(23)8-16(15)22/h4-9,11H,3,10H2,1-2H3,(H,26,28)
InChIKeyBKIHOSFGRCAPHJ-UHFFFAOYSA-N
XLogP6.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate?
The IUPAC name of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate (CID 89459662) is [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate.
What is the SMILES notation for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate?
The canonical SMILES for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate is CCn1cnc2cc(NC(=O)OCc3sc(-c4ccc(F)cc4Cl)nc3C)ccc21.
What is the InChIKey of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate?
The InChIKey is BKIHOSFGRCAPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-3-27-11-24-17-9-14(5-7-18(17)27)26-21(28)29-10-19-12(2)25-20(30-19)15-6-4-13(23)8-16(15)22/h4-9,11H,3,10H2,1-2H3,(H,26,28).
What are the key properties of [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate?
[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate has a molecular weight of 444.92 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate is sourced from PubChem (CID 89459662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).