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

C23H25ClN4O3S — CID 134315820

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

(1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 134315820) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

• Compound Name: (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate
• PubChem CID: 134315820
• Molecular Formula: C23H25ClN4O3S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.13
• IUPAC Name: (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate
• SMILES: CCn1c(C)nc2cc(COC(=O)Nc3sc(C4=C(OC)CC(Cl)C=C4)nc3C)ccc21
• InChI: InChI=1S/C23H25ClN4O3S/c1-5-28-14(3)26-18-10-15(6-9-19(18)28)12-31-23(29)27-21-13(2)25-22(32-21)17-8-7-16(24)11-20(17)30-4/h6-10,16H,5,11-12H2,1-4H3,(H,27,29)
• InChIKey: HFVCVJQILZILMX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate?

The IUPAC name of (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 134315820) is (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate.

What is the SMILES notation for (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate?

The canonical SMILES for (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate is CCn1c(C)nc2cc(COC(=O)Nc3sc(C4=C(OC)CC(Cl)C=C4)nc3C)ccc21.

What is the InChIKey of (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate?

The InChIKey is HFVCVJQILZILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-5-28-14(3)26-18-10-15(6-9-19(18)28)12-31-23(29)27-21-13(2)25-22(32-21)17-8-7-16(24)11-20(17)30-4/h6-10,16H,5,11-12H2,1-4H3,(H,27,29).

What are the key properties of (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate?

(1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 473.00 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethyl-2-methylbenzimidazol-5-yl)methyl N-[2-(4-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 134315820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).