methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate

C16H13ClN4O5S2 — CID 150537577

IUPACmethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C16H13ClN4O5S2/c1-26-15(23)8-3-5-10-13(12(8)18)20-16(27)21(10)14(22)7-2-4-9(17)11(6-7)28(19,24)25/h2-6H,18H2,1H3,(H,20,27)(H2,19,24,25)
InChIKeyIFEBTCXUFUPZLX-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate

methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate (PubChem CID 150537577) has the molecular formula C16H13ClN4O5S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate
PubChem CID150537577
Molecular FormulaC16H13ClN4O5S2
Molecular Weight440.89 g/mol
Exact Mass440.00
IUPAC Namemethyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C16H13ClN4O5S2/c1-26-15(23)8-3-5-10-13(12(8)18)20-16(27)21(10)14(22)7-2-4-9(17)11(6-7)28(19,24)25/h2-6H,18H2,1H3,(H,20,27)(H2,19,24,25)
InChIKeyIFEBTCXUFUPZLX-UHFFFAOYSA-N
XLogP2.06
TPSA150.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate (CID 150537577) is methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N.
What is the InChIKey of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
The InChIKey is IFEBTCXUFUPZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S2/c1-26-15(23)8-3-5-10-13(12(8)18)20-16(27)21(10)14(22)7-2-4-9(17)11(6-7)28(19,24)25/h2-6H,18H2,1H3,(H,20,27)(H2,19,24,25).
What are the key properties of methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate?
methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 150537577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).