5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine

C16H12N6O2S — CID 130424080

IUPAC5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine
SMILESNc1nc(Nc2ccccc2[N+](=O)[O-])sc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12N6O2S/c17-14-13(15-18-9-5-1-2-6-10(9)19-15)25-16(21-14)20-11-7-3-4-8-12(11)22(23)24/h1-8H,17H2,(H,18,19)(H,20,21)
InChIKeyJIPRDBQRBKCMAK-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.92
Rot. Bonds4

About 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine

5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine (PubChem CID 130424080) has the molecular formula C16H12N6O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine
PubChem CID130424080
Molecular FormulaC16H12N6O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine
SMILESNc1nc(Nc2ccccc2[N+](=O)[O-])sc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12N6O2S/c17-14-13(15-18-9-5-1-2-6-10(9)19-15)25-16(21-14)20-11-7-3-4-8-12(11)22(23)24/h1-8H,17H2,(H,18,19)(H,20,21)
InChIKeyJIPRDBQRBKCMAK-UHFFFAOYSA-N
XLogP3.92
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.92
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 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine (CID 130424080) is 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine is Nc1nc(Nc2ccccc2[N+](=O)[O-])sc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine?
The InChIKey is JIPRDBQRBKCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2S/c17-14-13(15-18-9-5-1-2-6-10(9)19-15)25-16(21-14)20-11-7-3-4-8-12(11)22(23)24/h1-8H,17H2,(H,18,19)(H,20,21).
What are the key properties of 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine?
5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 352.38 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-2-N-(2-nitrophenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 130424080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).