(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H18ClNO2S3 — CID 126348956

IUPAC(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c1
InChIInChI=1S/C24H18ClNO2S3/c1-30-21-4-2-3-19(14-21)26-23(27)22(31-24(26)29)13-16-7-11-20(12-8-16)28-15-17-5-9-18(25)10-6-17/h2-14H,15H2,1H3/b22-13+
InChIKeyFZNJEADBHBGCLP-LPYMAVHISA-N
MW484.07 g/mol
LogP7.05
Rot. Bonds6

About (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348956) has the molecular formula C24H18ClNO2S3 and a molecular weight of 484.07 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126348956
Molecular FormulaC24H18ClNO2S3
Molecular Weight484.07 g/mol
Exact Mass483.02
IUPAC Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c1
InChIInChI=1S/C24H18ClNO2S3/c1-30-21-4-2-3-19(14-21)26-23(27)22(31-24(26)29)13-16-7-11-20(12-8-16)28-15-17-5-9-18(25)10-6-17/h2-14H,15H2,1H3/b22-13+
InChIKeyFZNJEADBHBGCLP-LPYMAVHISA-N
XLogP7.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354395
3-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126108956
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136329
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334944
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126336918
(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7015030
(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203728
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350345
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839146
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
(5E)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355368
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348956) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)c1.
What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FZNJEADBHBGCLP-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18ClNO2S3/c1-30-21-4-2-3-19(14-21)26-23(27)22(31-24(26)29)13-16-7-11-20(12-8-16)28-15-17-5-9-18(25)10-6-17/h2-14H,15H2,1H3/b22-13+.
What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.07 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).