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

C16H10N4O2S — CID 135822805

IUPAC2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2csc(-c3nc4ccccc4[nH]3)n2)c1
InChIInChI=1S/C16H10N4O2S/c21-20(22)11-5-3-4-10(8-11)14-9-23-16(19-14)15-17-12-6-1-2-7-13(12)18-15/h1-9H,(H,17,18)
InChIKeyUWDZHWPAGPYYDX-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.26
Rot. Bonds3

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

2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 135822805) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID135822805
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2csc(-c3nc4ccccc4[nH]3)n2)c1
InChIInChI=1S/C16H10N4O2S/c21-20(22)11-5-3-4-10(8-11)14-9-23-16(19-14)15-17-12-6-1-2-7-13(12)18-15/h1-9H,(H,17,18)
InChIKeyUWDZHWPAGPYYDX-UHFFFAOYSA-N
XLogP4.26
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650164
2-(3-chloro-5-nitrophenyl)-1H-benzimidazole
CID 168553569
4-[[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-2-(3-nitrophenyl)-1,3-thiazole
CID 86806756
2-(3-nitrophenyl)-3H-imidazo[4,5-c]pyridine
CID 14183090
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole (CID 135822805) is 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole is O=[N+]([O-])c1cccc(-c2csc(-c3nc4ccccc4[nH]3)n2)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is UWDZHWPAGPYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-20(22)11-5-3-4-10(8-11)14-9-23-16(19-14)15-17-12-6-1-2-7-13(12)18-15/h1-9H,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole?
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 322.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 135822805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).