2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

C25H18ClNO4S2 — CID 18839146

IUPAC2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIInChI=1S/C25H18ClNO4S2/c26-19-7-1-18(2-8-19)15-31-21-11-5-16(6-12-21)13-22-24(30)27(25(32)33-22)20-9-3-17(4-10-20)14-23(28)29/h1-13H,14-15H2,(H,28,29)/b22-13-
InChIKeyCMJNOBVIHNDJQO-XKZIYDEJSA-N
MW496.01 g/mol
LogP5.95
Rot. Bonds7

About 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (PubChem CID 18839146) has the molecular formula C25H18ClNO4S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
PubChem CID18839146
Molecular FormulaC25H18ClNO4S2
Molecular Weight496.01 g/mol
Exact Mass495.04
IUPAC Name2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1
InChIInChI=1S/C25H18ClNO4S2/c26-19-7-1-18(2-8-19)15-31-21-11-5-16(6-12-21)13-22-24(30)27(25(32)33-22)20-9-3-17(4-10-20)14-23(28)29/h1-13H,14-15H2,(H,28,29)/b22-13-
InChIKeyCMJNOBVIHNDJQO-XKZIYDEJSA-N
XLogP5.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.95
H-Bond Donors ≤ 51
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

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136329
(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7015030
3-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126108956
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650530
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19176641
5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4149786
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348956
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264
5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3882999
2-[4-[(E)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 124571908
(5Z)-3-(4-acetylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (CID 18839146) is 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)SC2=S)cc1.
What is the InChIKey of 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The InChIKey is CMJNOBVIHNDJQO-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18ClNO4S2/c26-19-7-1-18(2-8-19)15-31-21-11-5-16(6-12-21)13-22-24(30)27(25(32)33-22)20-9-3-17(4-10-20)14-23(28)29/h1-13H,14-15H2,(H,28,29)/b22-13-.
What are the key properties of 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid has a molecular weight of 496.01 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 18839146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).