(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C28H27ClN2O3S — CID 135733034

IUPAC(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-3-4-7-19-10-13-22(14-11-19)30-28-31-27(32)26(35-28)17-20-12-15-24(25(16-20)33-2)34-18-21-8-5-6-9-23(21)29/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,30,31,32)/b26-17-
InChIKeyLJKCADKXDWKNFB-ONUIUJJFSA-N
MW507.06 g/mol
LogP7.16
Rot. Bonds9

About (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135733034) has the molecular formula C28H27ClN2O3S and a molecular weight of 507.06 g/mol. Its IUPAC name is (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135733034
Molecular FormulaC28H27ClN2O3S
Molecular Weight507.06 g/mol
Exact Mass506.14
IUPAC Name(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1
InChIInChI=1S/C28H27ClN2O3S/c1-3-4-7-19-10-13-22(14-11-19)30-28-31-27(32)26(35-28)17-20-12-15-24(25(16-20)33-2)34-18-21-8-5-6-9-23(21)29/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,30,31,32)/b26-17-
InChIKeyLJKCADKXDWKNFB-ONUIUJJFSA-N
XLogP7.16
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.06
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-2-(4-butylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135733038
2-(4-bromophenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 135486955
(5Z)-5-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137069518
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844350
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135411704
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844294
(5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137018066
2-[[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 137020948
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 135733034) is (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is CCCCc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is LJKCADKXDWKNFB-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H27ClN2O3S/c1-3-4-7-19-10-13-22(14-11-19)30-28-31-27(32)26(35-28)17-20-12-15-24(25(16-20)33-2)34-18-21-8-5-6-9-23(21)29/h5-6,8-17H,3-4,7,18H2,1-2H3,(H,30,31,32)/b26-17-.
What are the key properties of (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 507.06 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-butylphenyl)imino-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135733034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).