3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

C22H16N4O3S — CID 53473739

IUPAC3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O3S/c27-20-13-30-22(14-6-5-7-15(12-14)26(28)29)25(20)19-11-4-1-8-16(19)21-23-17-9-2-3-10-18(17)24-21/h1-12,22H,13H2,(H,23,24)
InChIKeyNYXVCVLYQQCEFW-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.92
Rot. Bonds4

About 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 53473739) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID53473739
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Name3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H16N4O3S/c27-20-13-30-22(14-6-5-7-15(12-14)26(28)29)25(20)19-11-4-1-8-16(19)21-23-17-9-2-3-10-18(17)24-21/h1-12,22H,13H2,(H,23,24)
InChIKeyNYXVCVLYQQCEFW-UHFFFAOYSA-N
XLogP4.92
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.92
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

3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 53473740
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
CID 168555508
3-(3-fluoro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228860
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4596324
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772
3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
CID 10524075
2-(1H-benzimidazol-2-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 135822805
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
CID 93126296
3-(3-nitrophenyl)-1H-quinoxalin-2-one
CID 129286598

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 53473739) is 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is NYXVCVLYQQCEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20-13-30-22(14-6-5-7-15(12-14)26(28)29)25(20)19-11-4-1-8-16(19)21-23-17-9-2-3-10-18(17)24-21/h1-12,22H,13H2,(H,23,24).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 416.46 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)phenyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 53473739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).