5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C18H15ClN2O3S — CID 136700717

IUPAC5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(Cl)cc(C=C2S/C(=N/c3ccc(C)cc3)NC2=O)c1O
InChIInChI=1S/C18H15ClN2O3S/c1-10-3-5-13(6-4-10)20-18-21-17(23)15(25-18)8-11-7-12(19)9-14(24-2)16(11)22/h3-9,22H,1-2H3,(H,20,21,23)
InChIKeySEWDMGSMEDDICU-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.25
Rot. Bonds3

About 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136700717) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID136700717
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(Cl)cc(C=C2S/C(=N/c3ccc(C)cc3)NC2=O)c1O
InChIInChI=1S/C18H15ClN2O3S/c1-10-3-5-13(6-4-10)20-18-21-17(23)15(25-18)8-11-7-12(19)9-14(24-2)16(11)22/h3-9,22H,1-2H3,(H,20,21,23)
InChIKeySEWDMGSMEDDICU-UHFFFAOYSA-N
XLogP4.25
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137155744
(5E)-5-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137079864
(5E)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269277
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137088984
2-(4-fluorophenyl)imino-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135474947
(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135645921
(5Z)-5-[(3-chloro-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137075264
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5E)-5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404507
(5Z)-2-(4-hydroxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135529565
(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137051209

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 136700717) is 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(Cl)cc(C=C2S/C(=N/c3ccc(C)cc3)NC2=O)c1O.
What is the InChIKey of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SEWDMGSMEDDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-10-3-5-13(6-4-10)20-18-21-17(23)15(25-18)8-11-7-12(19)9-14(24-2)16(11)22/h3-9,22H,1-2H3,(H,20,21,23).
What are the key properties of 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 374.85 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136700717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).