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

C17H13BrN6O3S — CID 71311862

IUPACN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide
SMILESBr.O=C(NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12N6O3S.BrH/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);1H
InChIKeyHVNYYJJWBWMGCO-UHFFFAOYSA-N
MW461.30 g/mol
LogP3.93
Rot. Bonds5

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

N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide (PubChem CID 71311862) has the molecular formula C17H13BrN6O3S and a molecular weight of 461.30 g/mol. Its IUPAC name is N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide.

Molecular Properties

Compound NameN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide
PubChem CID71311862
Molecular FormulaC17H13BrN6O3S
Molecular Weight461.30 g/mol
Exact Mass460.00
IUPAC NameN'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide
SMILESBr.O=C(NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H12N6O3S.BrH/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);1H
InChIKeyHVNYYJJWBWMGCO-UHFFFAOYSA-N
XLogP3.93
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 53.93
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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Related Compounds

1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
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CID 25096998
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-nitro-1H-indole-2-carbohydrazide
CID 11976018
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 17426537
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
4-nitro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3324049
N-(5-nitro-1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75392689
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzohydrazide;hydrobromide
CID 72698043
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide?
The IUPAC name of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide (CID 71311862) is N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide.
What is the SMILES notation for N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide?
The canonical SMILES for N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide is Br.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;hydrobromide?
The InChIKey is HVNYYJJWBWMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S.BrH/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);1H.
What are the key properties of N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide?
N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide;hydrobromide has a molecular weight of 461.30 g/mol, XLogP of 3.93, 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;hydrobromide is sourced from PubChem (CID 71311862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).