2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

C17H17NO3S2 — CID 6388303

IUPAC2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-2-7-13(16(20)21)18-15(19)14(23-17(18)22)11-6-10-12-8-4-3-5-9-12/h3-6,8-11,13H,2,7H2,1H3,(H,20,21)/b10-6+,14-11-
InChIKeyUIHVDCQXXAMGEM-CFXNRPSHSA-N
MW347.46 g/mol
LogP3.70
Rot. Bonds6

About 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (PubChem CID 6388303) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
PubChem CID6388303
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIInChI=1S/C17H17NO3S2/c1-2-7-13(16(20)21)18-15(19)14(23-17(18)22)11-6-10-12-8-4-3-5-9-12/h3-6,8-11,13H,2,7H2,1H3,(H,20,21)/b10-6+,14-11-
InChIKeyUIHVDCQXXAMGEM-CFXNRPSHSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoic acid
CID 2866451
ethyl 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19183245
(2R)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 7656115
2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6531903
2-[5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4763189
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762014
2-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 4762224
(2R)-2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 7655593
2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43826320
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708
N-benzyl-2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631898

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid (CID 6388303) is 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccccc2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
The InChIKey is UIHVDCQXXAMGEM-CFXNRPSHSA-N. The full InChI is InChI=1S/C17H17NO3S2/c1-2-7-13(16(20)21)18-15(19)14(23-17(18)22)11-6-10-12-8-4-3-5-9-12/h3-6,8-11,13H,2,7H2,1H3,(H,20,21)/b10-6+,14-11-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid?
2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid is sourced from PubChem (CID 6388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).