N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide

C13H10N6O5S2 — CID 22132854

IUPACN-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide
SMILESCCNC(=O)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H10N6O5S2/c1-2-14-11(20)17-9-4-3-7(18(21)22)5-8(9)16-12(17)26-13-15-6-10(25-13)19(23)24/h3-6H,2H2,1H3,(H,14,20)
InChIKeyOPWMKDQCXOXESF-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.04
Rot. Bonds5

About N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide

N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide (PubChem CID 22132854) has the molecular formula C13H10N6O5S2 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide
PubChem CID22132854
Molecular FormulaC13H10N6O5S2
Molecular Weight394.39 g/mol
Exact Mass394.02
IUPAC NameN-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide
SMILESCCNC(=O)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H10N6O5S2/c1-2-14-11(20)17-9-4-3-7(18(21)22)5-8(9)16-12(17)26-13-15-6-10(25-13)19(23)24/h3-6H,2H2,1H3,(H,14,20)
InChIKeyOPWMKDQCXOXESF-UHFFFAOYSA-N
XLogP3.04
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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 N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide?
The IUPAC name of N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide (CID 22132854) is N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide.
What is the SMILES notation for N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide?
The canonical SMILES for N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide is CCNC(=O)n1c(Sc2ncc([N+](=O)[O-])s2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide?
The InChIKey is OPWMKDQCXOXESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O5S2/c1-2-14-11(20)17-9-4-3-7(18(21)22)5-8(9)16-12(17)26-13-15-6-10(25-13)19(23)24/h3-6H,2H2,1H3,(H,14,20).
What are the key properties of N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide?
N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide has a molecular weight of 394.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-nitro-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]benzimidazole-1-carboxamide is sourced from PubChem (CID 22132854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).