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

C24H27ClN2O3S — CID 137070852

IUPAC(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1OC
InChIInChI=1S/C24H27ClN2O3S/c1-4-5-6-7-12-30-22-19(25)13-17(14-20(22)29-3)15-21-23(28)27-24(31-21)26-18-10-8-16(2)9-11-18/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,27,28)/b21-15+
InChIKeyFISQRXDVVKOPKF-RCCKNPSSSA-N
MW459.01 g/mol
LogP6.51
Rot. Bonds9

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

(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137070852) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137070852
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1OC
InChIInChI=1S/C24H27ClN2O3S/c1-4-5-6-7-12-30-22-19(25)13-17(14-20(22)29-3)15-21-23(28)27-24(31-21)26-18-10-8-16(2)9-11-18/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,27,28)/b21-15+
InChIKeyFISQRXDVVKOPKF-RCCKNPSSSA-N
XLogP6.51
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-chloro-5-ethoxy-4-octoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070842
(5E)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070855
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074824
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050390
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074297
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
2-[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137075028
(5Z)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137166771
(5E)-2-(4-chlorophenyl)imino-5-[(3,5-dibromo-4-hexoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137070940
2-(4-bromophenyl)imino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482505

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137070852) is (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is CCCCCCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is FISQRXDVVKOPKF-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-4-5-6-7-12-30-22-19(25)13-17(14-20(22)29-3)15-21-23(28)27-24(31-21)26-18-10-8-16(2)9-11-18/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,27,28)/b21-15+.
What are the key properties of (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 459.01 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-hexoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137070852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).