(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C20H19N3O3S — CID 137019962

IUPAC(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C\c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C20H19N3O3S/c1-12(2)15-6-4-14(5-7-15)11-18-19(24)22-20(27-18)21-17-9-8-16(23(25)26)10-13(17)3/h4-12H,1-3H3,(H,21,22,24)/b18-11+
InChIKeyRYEZUGNDEJHNHY-WOJGMQOQSA-N
MW381.46 g/mol
LogP4.92
Rot. Bonds4

About (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137019962) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137019962
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C\c2ccc(C(C)C)cc2)S1
InChIInChI=1S/C20H19N3O3S/c1-12(2)15-6-4-14(5-7-15)11-18-19(24)22-20(27-18)21-17-9-8-16(23(25)26)10-13(17)3/h4-12H,1-3H3,(H,21,22,24)/b18-11+
InChIKeyRYEZUGNDEJHNHY-WOJGMQOQSA-N
XLogP4.92
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137165901
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438859
(5E)-2-[(3-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137231562
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447
2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063225
2-(2,3-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135429995
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
(5E)-2-(3-chlorophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062898
[2-iodo-6-methoxy-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063803
(5Z)-2-(2,4-dimethylphenyl)imino-5-[[4-(methylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
CID 135455214
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)imino-1,3-thiazolidin-4-one
CID 135675703

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137019962) is (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C\c2ccc(C(C)C)cc2)S1.
What is the InChIKey of (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RYEZUGNDEJHNHY-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-12(2)15-6-4-14(5-7-15)11-18-19(24)22-20(27-18)21-17-9-8-16(23(25)26)10-13(17)3/h4-12H,1-3H3,(H,21,22,24)/b18-11+.
What are the key properties of (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.46 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 (5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137019962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).