4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H25NO4S2 — CID 72655469

IUPAC4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(C)(C)c1ccc(Oc2cccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)c2)cc1
InChIInChI=1S/C24H25NO4S2/c1-24(2,3)17-9-11-18(12-10-17)29-19-7-4-6-16(14-19)15-20-22(28)25(23(30)31-20)13-5-8-21(26)27/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,27)
InChIKeyDHQUEKKRXVWTLW-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.84
Rot. Bonds7

About 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655469) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72655469
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Name4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCC(C)(C)c1ccc(Oc2cccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)c2)cc1
InChIInChI=1S/C24H25NO4S2/c1-24(2,3)17-9-11-18(12-10-17)29-19-7-4-6-16(14-19)15-20-22(28)25(23(30)31-20)13-5-8-21(26)27/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,27)
InChIKeyDHQUEKKRXVWTLW-UHFFFAOYSA-N
XLogP5.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.84
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-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
10-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429203
11-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514375
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
propyl 4-[(5E)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199463
6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
6-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195811
N-(4-ethoxyphenyl)-6-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630980
3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 16629544
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655469) is 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CC(C)(C)c1ccc(Oc2cccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)c2)cc1.
What is the InChIKey of 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is DHQUEKKRXVWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-24(2,3)17-9-11-18(12-10-17)29-19-7-4-6-16(14-19)15-20-22(28)25(23(30)31-20)13-5-8-21(26)27/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,26,27).
What are the key properties of 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(4-tert-butylphenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).