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

C18H25N3O3S — CID 142006988

IUPAC3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])cc2C)SC(=O)C1CC(C)C
InChIInChI=1S/C18H25N3O3S/c1-5-6-9-20-16(10-12(2)3)17(22)25-18(20)19-15-8-7-14(21(23)24)11-13(15)4/h7-8,11-12,16H,5-6,9-10H2,1-4H3/b19-18-
InChIKeyAODZMWGCSHBNCN-HNENSFHCSA-N
MW363.48 g/mol
LogP4.68
Rot. Bonds7

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

3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one (PubChem CID 142006988) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one.

Molecular Properties

Compound Name3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
PubChem CID142006988
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one
SMILESCCCCN1/C(=N/c2ccc([N+](=O)[O-])cc2C)SC(=O)C1CC(C)C
InChIInChI=1S/C18H25N3O3S/c1-5-6-9-20-16(10-12(2)3)17(22)25-18(20)19-15-8-7-14(21(23)24)11-13(15)4/h7-8,11-12,16H,5-6,9-10H2,1-4H3/b19-18-
InChIKeyAODZMWGCSHBNCN-HNENSFHCSA-N
XLogP4.68
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.68
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-methyl-N-(2-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 57049689
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
5-methylidene-2-(2-methyl-4-nitrophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 18316520
4-butyl-N-(2-methyl-4-nitrophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-imine
CID 174447038
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
(4S)-N-(2-methyl-4-nitrophenyl)-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 59113106
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 22951301
N-(2-methyl-4-nitrophenyl)-4-[(2-methylpropan-2-yl)oxy]-3-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 18316220
(4S)-3-methyl-N-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,3-thiazolidin-2-imine;hydrochloride
CID 162032777
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3-butyl-4-hydroxy-6-nitro-4H-1,3-benzothiazine-2-thione
CID 132555316
3,3,5-trimethyl-N-(2-methyl-4-nitrophenyl)-1-(2-methylpropyl)pyrrolidin-2-imine
CID 59121934

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one?
The IUPAC name of 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one (CID 142006988) is 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one.
What is the SMILES notation for 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one?
The canonical SMILES for 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one is CCCCN1/C(=N/c2ccc([N+](=O)[O-])cc2C)SC(=O)C1CC(C)C.
What is the InChIKey of 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one?
The InChIKey is AODZMWGCSHBNCN-HNENSFHCSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-5-6-9-20-16(10-12(2)3)17(22)25-18(20)19-15-8-7-14(21(23)24)11-13(15)4/h7-8,11-12,16H,5-6,9-10H2,1-4H3/b19-18-.
What are the key properties of 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one?
3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one has a molecular weight of 363.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(2-methyl-4-nitrophenyl)imino-4-(2-methylpropyl)-1,3-thiazolidin-5-one is sourced from PubChem (CID 142006988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).