4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

C25H26N2O5S2 — CID 16630543

IUPAC4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C25H26N2O5S2/c28-22(26-13-5-12-23(29)30)11-6-14-27-24(31)21(34-25(27)33)16-19-9-4-10-20(15-19)32-17-18-7-2-1-3-8-18/h1-4,7-10,15-16H,5-6,11-14,17H2,(H,26,28)(H,29,30)/b21-16-
InChIKeyDECAPJHUOGUCJP-PGMHBOJBSA-N
MW498.63 g/mol
LogP4.23
Rot. Bonds12

About 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid

4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (PubChem CID 16630543) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
PubChem CID16630543
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
InChIInChI=1S/C25H26N2O5S2/c28-22(26-13-5-12-23(29)30)11-6-14-27-24(31)21(34-25(27)33)16-19-9-4-10-20(15-19)32-17-18-7-2-1-3-8-18/h1-4,7-10,15-16H,5-6,11-14,17H2,(H,26,28)(H,29,30)/b21-16-
InChIKeyDECAPJHUOGUCJP-PGMHBOJBSA-N
XLogP4.23
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630094
4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630599
N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630793
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
N-butyl-4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 7344239
3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16629693
3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16630011
4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655427
6-[(5E)-4-oxo-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195818
N-(4-nitrophenyl)-3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16629865
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid (CID 16630543) is 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S.
What is the InChIKey of 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
The InChIKey is DECAPJHUOGUCJP-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c28-22(26-13-5-12-23(29)30)11-6-14-27-24(31)21(34-25(27)33)16-19-9-4-10-20(15-19)32-17-18-7-2-1-3-8-18/h1-4,7-10,15-16H,5-6,11-14,17H2,(H,26,28)(H,29,30)/b21-16-.
What are the key properties of 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid?
4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid has a molecular weight of 498.63 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]butanoic acid is sourced from PubChem (CID 16630543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).