methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate

C14H12N6O5S — CID 72725188

IUPACmethyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)Nc3ncc([N+](=O)[O-])s3)cc2n1C
InChIInChI=1S/C14H12N6O5S/c1-19-9-5-7(3-4-8(9)16-12(19)18-14(22)25-2)11(21)17-13-15-6-10(26-13)20(23)24/h3-6H,1-2H3,(H,15,17,21)(H,16,18,22)
InChIKeyIWISIUKBRZCUAG-UHFFFAOYSA-N
MW376.35 g/mol
LogP2.37
Rot. Bonds4

About methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate

methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate (PubChem CID 72725188) has the molecular formula C14H12N6O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate
PubChem CID72725188
Molecular FormulaC14H12N6O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Namemethyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)Nc3ncc([N+](=O)[O-])s3)cc2n1C
InChIInChI=1S/C14H12N6O5S/c1-19-9-5-7(3-4-8(9)16-12(19)18-14(22)25-2)11(21)17-13-15-6-10(26-13)20(23)24/h3-6H,1-2H3,(H,15,17,21)(H,16,18,22)
InChIKeyIWISIUKBRZCUAG-UHFFFAOYSA-N
XLogP2.37
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
3-cyclopropyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 168863211
4-bromo-3-chloro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 81307785
3,5-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107980172
N-[(5-nitro-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 126601215
2-hydroxy-5-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 11587226
2,4-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)-1,3-oxazole-5-carboxamide
CID 7113449
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
2,4-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107951779
2,3-difluoro-N-(5-nitro-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 105380941
N-(5-nitro-1,3-thiazol-2-yl)-1H-indole-2-carboxamide
CID 46916963

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate (CID 72725188) is methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C(=O)Nc3ncc([N+](=O)[O-])s3)cc2n1C.
What is the InChIKey of methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate?
The InChIKey is IWISIUKBRZCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O5S/c1-19-9-5-7(3-4-8(9)16-12(19)18-14(22)25-2)11(21)17-13-15-6-10(26-13)20(23)24/h3-6H,1-2H3,(H,15,17,21)(H,16,18,22).
What are the key properties of methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate?
methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate has a molecular weight of 376.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-methyl-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]benzimidazol-2-yl]carbamate is sourced from PubChem (CID 72725188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).