(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one

C17H11Cl2N3O3S — CID 137165901

IUPAC(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C17H11Cl2N3O3S/c1-9-7-10(22(24)25)5-6-14(9)20-17-21-16(23)15(26-17)8-11-12(18)3-2-4-13(11)19/h2-8H,1H3,(H,20,21,23)/b15-8-
InChIKeyRAXHEZJNPZAZBJ-NVNXTCNLSA-N
MW408.27 g/mol
LogP5.10
Rot. Bonds3

About (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137165901) has the molecular formula C17H11Cl2N3O3S and a molecular weight of 408.27 g/mol. Its IUPAC name is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137165901
Molecular FormulaC17H11Cl2N3O3S
Molecular Weight408.27 g/mol
Exact Mass406.99
IUPAC Name(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C17H11Cl2N3O3S/c1-9-7-10(22(24)25)5-6-14(9)20-17-21-16(23)15(26-17)8-11-12(18)3-2-4-13(11)19/h2-8H,1H3,(H,20,21,23)/b15-8-
InChIKeyRAXHEZJNPZAZBJ-NVNXTCNLSA-N
XLogP5.10
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.10
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

(5E)-2-(2-methyl-4-nitrophenyl)imino-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137019962
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135458961
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
2-(2,3-dichlorophenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135429995
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020092
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137162292
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064792
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021239
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-hydroxy-5-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135834310
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137118766
3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135634697

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 137165901) is (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])ccc1/N=C1\NC(=O)/C(=C/c2c(Cl)cccc2Cl)S1.
What is the InChIKey of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is RAXHEZJNPZAZBJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3S/c1-9-7-10(22(24)25)5-6-14(9)20-17-21-16(23)15(26-17)8-11-12(18)3-2-4-13(11)19/h2-8H,1H3,(H,20,21,23)/b15-8-.
What are the key properties of (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 408.27 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).