5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid

C19H18N2O5S2 — CID 16632492

IUPAC5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)CC(N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O
InChIInChI=1S/C19H18N2O5S2/c22-15-11-13(17(25)20(15)9-5-4-8-16(23)24)21-18(26)14(28-19(21)27)10-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,24)/b14-10-
InChIKeyMAIAAUMKUUCRMY-UVTDQMKNSA-N
MW418.50 g/mol
LogP2.27
Rot. Bonds7

About 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid

5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid (PubChem CID 16632492) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid
PubChem CID16632492
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C(=O)CC(N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O
InChIInChI=1S/C19H18N2O5S2/c22-15-11-13(17(25)20(15)9-5-4-8-16(23)24)21-18(26)14(28-19(21)27)10-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,24)/b14-10-
InChIKeyMAIAAUMKUUCRMY-UVTDQMKNSA-N
XLogP2.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 2139008
3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
CID 6177941
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
11-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514994
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
5-[(5E)-4-oxo-5-[[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18847816
4-[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 14461601
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
11-[5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4762221

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid?
The IUPAC name of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid (CID 16632492) is 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid is O=C(O)CCCCN1C(=O)CC(N2C(=O)/C(=C/c3ccccc3)SC2=S)C1=O.
What is the InChIKey of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid?
The InChIKey is MAIAAUMKUUCRMY-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-15-11-13(17(25)20(15)9-5-4-8-16(23)24)21-18(26)14(28-19(21)27)10-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2,(H,23,24)/b14-10-.
What are the key properties of 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid?
5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid has a molecular weight of 418.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,5-dioxopyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 16632492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).