3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one

C22H14BrN3O4S — CID 3066730

IUPAC3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1C(=O)CS/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN3O4S/c23-15-6-8-16(9-7-15)24-22-25(20(27)13-31-22)19-11-10-17(26(29)30)12-18(19)21(28)14-4-2-1-3-5-14/h1-12H,13H2/b24-22-
InChIKeyCNRWLJIUNRVMOJ-GYHWCHFESA-N
MW496.34 g/mol
LogP5.36
Rot. Bonds5

About 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one

3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3066730) has the molecular formula C22H14BrN3O4S and a molecular weight of 496.34 g/mol. Its IUPAC name is 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
PubChem CID3066730
Molecular FormulaC22H14BrN3O4S
Molecular Weight496.34 g/mol
Exact Mass494.99
IUPAC Name3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1C(=O)CS/C1=N\c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN3O4S/c23-15-6-8-16(9-7-15)24-22-25(20(27)13-31-22)19-11-10-17(26(29)30)12-18(19)21(28)14-4-2-1-3-5-14/h1-12H,13H2/b24-22-
InChIKeyCNRWLJIUNRVMOJ-GYHWCHFESA-N
XLogP5.36
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.34
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
CID 2926010
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
4-[(4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 166643267
(2Z)-3-(2-hydroxyphenyl)-2-(5-nitropyrimidin-2-yl)imino-1,3-thiazolidin-4-one
CID 171396668
(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 11201786
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
bis(2-benzoyl-5-nitrobenzaldehyde);oxalic acid
CID 174955063
[2-(furan-2-yl)-5-nitrophenyl]-phenylmethanone
CID 168528552
N-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-phenylmethanone;pyrimidine-4,6-diamine
CID 175327692
3-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 130385976
N-[[1-(2-benzoyl-4-nitrophenyl)-5-methylpyrrol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 54103004

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (CID 3066730) is 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1C(=O)CS/C1=N\c1ccc(Br)cc1.
What is the InChIKey of 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is CNRWLJIUNRVMOJ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H14BrN3O4S/c23-15-6-8-16(9-7-15)24-22-25(20(27)13-31-22)19-11-10-17(26(29)30)12-18(19)21(28)14-4-2-1-3-5-14/h1-12H,13H2/b24-22-.
What are the key properties of 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 496.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-4-nitrophenyl)-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3066730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).