methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate

C16H12ClN5O5S — CID 155527262

IUPACmethyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cn3)[nH]c2cc1Cl
InChIInChI=1S/C16H12ClN5O5S/c1-27-15(24)9-4-11-12(5-10(9)17)20-16(19-11)28-7-14(23)21-13-3-2-8(6-18-13)22(25)26/h2-6H,7H2,1H3,(H,19,20)(H,18,21,23)
InChIKeyQHJNXMRKFMHLOT-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.04
Rot. Bonds6

About methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate

methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate (PubChem CID 155527262) has the molecular formula C16H12ClN5O5S and a molecular weight of 421.82 g/mol. Its IUPAC name is methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
PubChem CID155527262
Molecular FormulaC16H12ClN5O5S
Molecular Weight421.82 g/mol
Exact Mass421.02
IUPAC Namemethyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cn3)[nH]c2cc1Cl
InChIInChI=1S/C16H12ClN5O5S/c1-27-15(24)9-4-11-12(5-10(9)17)20-16(19-11)28-7-14(23)21-13-3-2-8(6-18-13)22(25)26/h2-6H,7H2,1H3,(H,19,20)(H,18,21,23)
InChIKeyQHJNXMRKFMHLOT-UHFFFAOYSA-N
XLogP3.04
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate (CID 155527262) is methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cn3)[nH]c2cc1Cl.
What is the InChIKey of methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
The InChIKey is QHJNXMRKFMHLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O5S/c1-27-15(24)9-4-11-12(5-10(9)17)20-16(19-11)28-7-14(23)21-13-3-2-8(6-18-13)22(25)26/h2-6H,7H2,1H3,(H,19,20)(H,18,21,23).
What are the key properties of methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate?
methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate has a molecular weight of 421.82 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-[2-[(5-nitro-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).