methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate

C14H11ClN4O3S2 — CID 155516816

IUPACmethyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl
InChIInChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20)
InChIKeyIWJYZFJSMPUOPG-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.19
Rot. Bonds5

About methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate (PubChem CID 155516816) has the molecular formula C14H11ClN4O3S2 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
PubChem CID155516816
Molecular FormulaC14H11ClN4O3S2
Molecular Weight382.85 g/mol
Exact Mass382.00
IUPAC Namemethyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl
InChIInChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20)
InChIKeyIWJYZFJSMPUOPG-UHFFFAOYSA-N
XLogP3.19
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate (CID 155516816) is methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The InChIKey is IWJYZFJSMPUOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20).
What are the key properties of methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155516816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).