(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

C21H20Cl2N2O3S — CID 126094323

IUPAC(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-4-9-25-20(26)19(29-21(25)24-15-7-5-14(22)6-8-15)11-13-10-17(27-2)18(28-3)12-16(13)23/h5-8,10-12H,4,9H2,1-3H3/b19-11-,24-21+
InChIKeyDEUMBXQNVFNVSC-JXQPYYAVSA-N
MW451.38 g/mol
LogP6.02
Rot. Bonds6

About (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126094323) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
PubChem CID126094323
Molecular FormulaC21H20Cl2N2O3S
Molecular Weight451.38 g/mol
Exact Mass450.06
IUPAC Name(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(Cl)cc1
InChIInChI=1S/C21H20Cl2N2O3S/c1-4-9-25-20(26)19(29-21(25)24-15-7-5-14(22)6-8-15)11-13-10-17(27-2)18(28-3)12-16(13)23/h5-8,10-12H,4,9H2,1-3H3/b19-11-,24-21+
InChIKeyDEUMBXQNVFNVSC-JXQPYYAVSA-N
XLogP6.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-chlorophenyl)imino-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126082930
(5Z)-2-(4-chlorophenyl)imino-5-[(4,8-dimethoxynaphthalen-1-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126090282
(5Z)-2-(4-chlorophenyl)imino-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126083924
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089689
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126097831
(5Z)-2-(4-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-propyl-1,3-thiazolidin-4-one
CID 126096091
(5Z)-2-(4-chlorophenyl)imino-5-[(4-methoxy-2,5-dimethylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 126097525
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 18772554
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126106746
(5Z)-5-[(3-bromophenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126093479
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126094323) is (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
The InChIKey is DEUMBXQNVFNVSC-JXQPYYAVSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-4-9-25-20(26)19(29-21(25)24-15-7-5-14(22)6-8-15)11-13-10-17(27-2)18(28-3)12-16(13)23/h5-8,10-12H,4,9H2,1-3H3/b19-11-,24-21+.
What are the key properties of (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 451.38 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126094323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).