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

C20H16ClFN4O2S — CID 89469566

IUPAC(1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(-c2ccc(F)cc2Cl)sc1NC(=O)OCc1ccc2c(c1)ncn2C
InChIInChI=1S/C20H16ClFN4O2S/c1-11-18(29-19(24-11)14-5-4-13(22)8-15(14)21)25-20(27)28-9-12-3-6-17-16(7-12)23-10-26(17)2/h3-8,10H,9H2,1-2H3,(H,25,27)
InChIKeyHXBPVWPJQBTAJC-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.55
Rot. Bonds4

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

(1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469566) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469566
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name(1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCc1nc(-c2ccc(F)cc2Cl)sc1NC(=O)OCc1ccc2c(c1)ncn2C
InChIInChI=1S/C20H16ClFN4O2S/c1-11-18(29-19(24-11)14-5-4-13(22)8-15(14)21)25-20(27)28-9-12-3-6-17-16(7-12)23-10-26(17)2/h3-8,10H,9H2,1-2H3,(H,25,27)
InChIKeyHXBPVWPJQBTAJC-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469566) is (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is Cc1nc(-c2ccc(F)cc2Cl)sc1NC(=O)OCc1ccc2c(c1)ncn2C.
What is the InChIKey of (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is HXBPVWPJQBTAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c1-11-18(29-19(24-11)14-5-4-13(22)8-15(14)21)25-20(27)28-9-12-3-6-17-16(7-12)23-10-26(17)2/h3-8,10H,9H2,1-2H3,(H,25,27).
What are the key properties of (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 430.89 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl)methyl N-[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).