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

C30H24ClNO2S — CID 40871901

IUPAC(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO2S/c1-21-7-15-26(16-8-21)32-29(33)28(35-30(32)24-11-13-25(31)14-12-24)19-22-9-17-27(18-10-22)34-20-23-5-3-2-4-6-23/h2-19,30H,20H2,1H3/b28-19+/t30-/m0/s1
InChIKeyVDXHXGSYTSQAGK-XGLKJEJJSA-N
MW498.05 g/mol
LogP8.05
Rot. Bonds6

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

(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 40871901) has the molecular formula C30H24ClNO2S and a molecular weight of 498.05 g/mol. Its IUPAC name is (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID40871901
Molecular FormulaC30H24ClNO2S
Molecular Weight498.05 g/mol
Exact Mass497.12
IUPAC Name(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H24ClNO2S/c1-21-7-15-26(16-8-21)32-29(33)28(35-30(32)24-11-13-25(31)14-12-24)19-22-9-17-27(18-10-22)34-20-23-5-3-2-4-6-23/h2-19,30H,20H2,1H3/b28-19+/t30-/m0/s1
InChIKeyVDXHXGSYTSQAGK-XGLKJEJJSA-N
XLogP8.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 58.05
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)-5-[(4-chlorophenyl)methylidene]-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40871906
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzoate
CID 86294187
(5E)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6380485
(5E)-3-(4-chlorophenyl)-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
CID 5470253
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-(4-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazolidin-5-one
CID 4285693
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-phenylimino-1,3-thiazolidin-4-one
CID 21206948
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
(5Z)-3-(4-fluorophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840347

Frequently Asked Questions

What is the IUPAC name of (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 40871901) is (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is VDXHXGSYTSQAGK-XGLKJEJJSA-N. The full InChI is InChI=1S/C30H24ClNO2S/c1-21-7-15-26(16-8-21)32-29(33)28(35-30(32)24-11-13-25(31)14-12-24)19-22-9-17-27(18-10-22)34-20-23-5-3-2-4-6-23/h2-19,30H,20H2,1H3/b28-19+/t30-/m0/s1.
What are the key properties of (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 498.05 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5E)-2-(4-chlorophenyl)-3-(4-methylphenyl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 40871901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).