(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one

C24H20ClNO2S — CID 40871906

IUPAC(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-16-3-7-18(8-4-16)24-26(20-11-13-21(28-2)14-12-20)23(27)22(29-24)15-17-5-9-19(25)10-6-17/h3-15,24H,1-2H3/b22-15+/t24-/m0/s1
InChIKeyPOOBMHPTQIRAMJ-NLZIUFDSSA-N
MW421.95 g/mol
LogP6.48
Rot. Bonds4

About (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one

(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 40871906) has the molecular formula C24H20ClNO2S and a molecular weight of 421.95 g/mol. Its IUPAC name is (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
PubChem CID40871906
Molecular FormulaC24H20ClNO2S
Molecular Weight421.95 g/mol
Exact Mass421.09
IUPAC Name(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-16-3-7-18(8-4-16)24-26(20-11-13-21(28-2)14-12-20)23(27)22(29-24)15-17-5-9-19(25)10-6-17/h3-15,24H,1-2H3/b22-15+/t24-/m0/s1
InChIKeyPOOBMHPTQIRAMJ-NLZIUFDSSA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40850940
(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 40871901
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
5-[(4-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 590895
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)selanylimidazol-4-one
CID 155758733
5-[5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-yl]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57363333
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]phenyl]-5-methyl-1,3-thiazolidin-4-one
CID 5031264
(5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)imidazol-4-one
CID 126003616
N-[(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-[2-(4-methylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 71598242
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177

Frequently Asked Questions

What is the IUPAC name of (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 40871906) is (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(Cl)cc3)S[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is POOBMHPTQIRAMJ-NLZIUFDSSA-N. The full InChI is InChI=1S/C24H20ClNO2S/c1-16-3-7-18(8-4-16)24-26(20-11-13-21(28-2)14-12-20)23(27)22(29-24)15-17-5-9-19(25)10-6-17/h3-15,24H,1-2H3/b22-15+/t24-/m0/s1.
What are the key properties of (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one?
(2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 421.95 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 40871906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).