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

C17H11Br2ClN2O2S — CID 137064740

IUPAC(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1Cl
InChIInChI=1S/C17H11Br2ClN2O2S/c1-8-2-3-10(7-13(8)20)21-17-22-16(24)14(25-17)6-9-4-11(18)15(23)12(19)5-9/h2-7,23H,1H3,(H,21,22,24)/b14-6-
InChIKeyPQNWDAPCPSOKAU-NSIKDUERSA-N
MW502.62 g/mol
LogP5.77
Rot. Bonds2

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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137064740) has the molecular formula C17H11Br2ClN2O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137064740
Molecular FormulaC17H11Br2ClN2O2S
Molecular Weight502.62 g/mol
Exact Mass499.86
IUPAC Name(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1Cl
InChIInChI=1S/C17H11Br2ClN2O2S/c1-8-2-3-10(7-13(8)20)21-17-22-16(24)14(25-17)6-9-4-11(18)15(23)12(19)5-9/h2-7,23H,1H3,(H,21,22,24)/b14-6-
InChIKeyPQNWDAPCPSOKAU-NSIKDUERSA-N
XLogP5.77
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(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-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438859
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645883
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137064752
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064791
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137064740) is (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)cc1Cl.
What is the InChIKey of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is PQNWDAPCPSOKAU-NSIKDUERSA-N. The full InChI is InChI=1S/C17H11Br2ClN2O2S/c1-8-2-3-10(7-13(8)20)21-17-22-16(24)14(25-17)6-9-4-11(18)15(23)12(19)5-9/h2-7,23H,1H3,(H,21,22,24)/b14-6-.
What are the key properties of (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.62 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).