3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one

C17H15N3O3S — CID 22951301

IUPAC3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/SC(c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H15N3O3S/c1-11-10-13(20(22)23)8-9-14(11)18-17-19(2)16(21)15(24-17)12-6-4-3-5-7-12/h3-10,15H,1-2H3/b18-17+
InChIKeyZJESDYHCWRNVFB-ISLYRVAYSA-N
MW341.39 g/mol
LogP3.84
Rot. Bonds3

About 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one

3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one (PubChem CID 22951301) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
PubChem CID22951301
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1/SC(c2ccccc2)C(=O)N1C
InChIInChI=1S/C17H15N3O3S/c1-11-10-13(20(22)23)8-9-14(11)18-17-19(2)16(21)15(24-17)12-6-4-3-5-7-12/h3-10,15H,1-2H3/b18-17+
InChIKeyZJESDYHCWRNVFB-ISLYRVAYSA-N
XLogP3.84
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
CID 142006988
3-methyl-N-(2-methyl-4-nitrophenyl)spiro[1,3-thiazolidine-4,3'-bicyclo[3.2.1]octane]-2-imine
CID 22951313
(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
CID 175238635
1-methyl-6-nitro-3-phenyl-3H-indol-2-one
CID 11334666
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
CID 18675419
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
2-[2-(2,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 15500692

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one (CID 22951301) is 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1/N=C1/SC(c2ccccc2)C(=O)N1C.
What is the InChIKey of 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one?
The InChIKey is ZJESDYHCWRNVFB-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-10-13(20(22)23)8-9-14(11)18-17-19(2)16(21)15(24-17)12-6-4-3-5-7-12/h3-10,15H,1-2H3/b18-17+.
What are the key properties of 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one?
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one has a molecular weight of 341.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 22951301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).