(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one

C18H15ClN2O3S — CID 135717690

IUPAC(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1/N=C1/NC(=O)/C(=C\c2cc(O)c(O)c(Cl)c2)S1
InChIInChI=1S/C18H15ClN2O3S/c1-9-4-3-5-10(2)15(9)20-18-21-17(24)14(25-18)8-11-6-12(19)16(23)13(22)7-11/h3-8,22-23H,1-2H3,(H,20,21,24)/b14-8+
InChIKeyZSCPEWUTACJHET-RIYZIHGNSA-N
MW374.85 g/mol
LogP4.26
Rot. Bonds2

About (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135717690) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135717690
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1/N=C1/NC(=O)/C(=C\c2cc(O)c(O)c(Cl)c2)S1
InChIInChI=1S/C18H15ClN2O3S/c1-9-4-3-5-10(2)15(9)20-18-21-17(24)14(25-18)8-11-6-12(19)16(23)13(22)7-11/h3-8,22-23H,1-2H3,(H,20,21,24)/b14-8+
InChIKeyZSCPEWUTACJHET-RIYZIHGNSA-N
XLogP4.26
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-chlorophenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841124
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527532
5-[(4-amino-3-hydroxyphenyl)methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136600364
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064740
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135841138
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137018025
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135482537
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118906
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135717690) is (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(C)c1/N=C1/NC(=O)/C(=C\c2cc(O)c(O)c(Cl)c2)S1.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZSCPEWUTACJHET-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-9-4-3-5-10(2)15(9)20-18-21-17(24)14(25-18)8-11-6-12(19)16(23)13(22)7-11/h3-8,22-23H,1-2H3,(H,20,21,24)/b14-8+.
What are the key properties of (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 374.85 g/mol, XLogP of 4.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135717690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).