N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide

C17H12N6O3S — CID 25096749

IUPACN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide
SMILESO=C(NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12N6O3S/c24-16(11-3-6-13-14(7-11)19-9-18-13)21-22-17-20-15(8-27-17)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,18,19)(H,20,22)(H,21,24)
InChIKeyVSMJKPUKWNIUBK-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.35
Rot. Bonds5

About N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide

N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide (PubChem CID 25096749) has the molecular formula C17H12N6O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide
PubChem CID25096749
Molecular FormulaC17H12N6O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC NameN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide
SMILESO=C(NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12N6O3S/c24-16(11-3-6-13-14(7-11)19-9-18-13)21-22-17-20-15(8-27-17)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,18,19)(H,20,22)(H,21,24)
InChIKeyVSMJKPUKWNIUBK-UHFFFAOYSA-N
XLogP3.35
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide (CID 25096749) is N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide is O=C(NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide?
The InChIKey is VSMJKPUKWNIUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S/c24-16(11-3-6-13-14(7-11)19-9-18-13)21-22-17-20-15(8-27-17)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,18,19)(H,20,22)(H,21,24).
What are the key properties of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide?
N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide has a molecular weight of 380.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 25096749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).