4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H17ClFNO4S2 — CID 19199122

IUPAC4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S
InChIInChI=1S/C21H17ClFNO4S2/c22-16-3-1-4-17(23)15(16)12-28-14-8-6-13(7-9-14)11-18-20(27)24(21(29)30-18)10-2-5-19(25)26/h1,3-4,6-9,11H,2,5,10,12H2,(H,25,26)/b18-11+
InChIKeyQNSGEBGEYAQTEG-WOJGMQOQSA-N
MW465.96 g/mol
LogP5.12
Rot. Bonds8

About 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 19199122) has the molecular formula C21H17ClFNO4S2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID19199122
Molecular FormulaC21H17ClFNO4S2
Molecular Weight465.96 g/mol
Exact Mass465.03
IUPAC Name4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S
InChIInChI=1S/C21H17ClFNO4S2/c22-16-3-1-4-17(23)15(16)12-28-14-8-6-13(7-9-14)11-18-20(27)24(21(29)30-18)10-2-5-19(25)26/h1,3-4,6-9,11H,2,5,10,12H2,(H,25,26)/b18-11+
InChIKeyQNSGEBGEYAQTEG-WOJGMQOQSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 55.12
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

4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655427
4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199034
(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871169
4-[5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655023
4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
4-[(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199016
N-[(5Z)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 124646049
2-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50871132
methyl 6-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195878
6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195805
4-[5-[(6-chloro-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654902
6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195811

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 19199122) is 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)SC1=S.
What is the InChIKey of 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is QNSGEBGEYAQTEG-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H17ClFNO4S2/c22-16-3-1-4-17(23)15(16)12-28-14-8-6-13(7-9-14)11-18-20(27)24(21(29)30-18)10-2-5-19(25)26/h1,3-4,6-9,11H,2,5,10,12H2,(H,25,26)/b18-11+.
What are the key properties of 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 465.96 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 19199122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).