(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C18H14ClN3O3S — CID 137064762

IUPAC(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-10-4-6-13(9-14(10)19)20-18-21-17(23)16(26-18)8-12-5-3-11(2)15(7-12)22(24)25/h3-9H,1-2H3,(H,20,21,23)/b16-8-
InChIKeyQTOLVZWCIIMNHO-PXNMLYILSA-N
MW387.85 g/mol
LogP4.76
Rot. Bonds3

About (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064762) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137064762
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C)c([N+](=O)[O-])c3)S2)cc1Cl
InChIInChI=1S/C18H14ClN3O3S/c1-10-4-6-13(9-14(10)19)20-18-21-17(23)16(26-18)8-12-5-3-11(2)15(7-12)22(24)25/h3-9H,1-2H3,(H,20,21,23)/b16-8-
InChIKeyQTOLVZWCIIMNHO-PXNMLYILSA-N
XLogP4.76
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.76
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-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137614
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438859
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064752
(5E)-2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782365
2-(3,4-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135523330
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064740
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064730
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064762) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C)c([N+](=O)[O-])c3)S2)cc1Cl.
What is the InChIKey of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QTOLVZWCIIMNHO-PXNMLYILSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-10-4-6-13(9-14(10)19)20-18-21-17(23)16(26-18)8-12-5-3-11(2)15(7-12)22(24)25/h3-9H,1-2H3,(H,20,21,23)/b16-8-.
What are the key properties of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 387.85 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).