3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one

C17H12N4O3S2 — CID 10524075

IUPAC3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2)N1c1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H12N4O3S2/c22-14-10-25-16(11-5-2-1-3-6-11)20(14)17-19-18-15(26-17)12-7-4-8-13(9-12)21(23)24/h1-9,16H,10H2
InChIKeyBFOYOXWTIDMOAL-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.89
Rot. Bonds4

About 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one

3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 10524075) has the molecular formula C17H12N4O3S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID10524075
Molecular FormulaC17H12N4O3S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccccc2)N1c1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C17H12N4O3S2/c22-14-10-25-16(11-5-2-1-3-6-11)20(14)17-19-18-15(26-17)12-7-4-8-13(9-12)21(23)24/h1-9,16H,10H2
InChIKeyBFOYOXWTIDMOAL-UHFFFAOYSA-N
XLogP3.89
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
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

2-(4-chlorophenyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 10761913
3-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one
CID 135419304
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
2-(3-hydroxyphenyl)-3-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
CID 135439612
2-(2-chlorophenyl)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 24796558
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4596324
(2R)-3-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 139069698
3-(3-fluoro-4-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228860
2-(3-fluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
CID 72734685
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
3-(3,5-dimethylphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4228855

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one (CID 10524075) is 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one is O=C1CSC(c2ccccc2)N1c1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is BFOYOXWTIDMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S2/c22-14-10-25-16(11-5-2-1-3-6-11)20(14)17-19-18-15(26-17)12-7-4-8-13(9-12)21(23)24/h1-9,16H,10H2.
What are the key properties of 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one?
3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 384.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 10524075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).