2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate

C16H15N2O4S2- — CID 7657503

IUPAC2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
SMILESCc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C16H16N2O4S2/c1-10-2-4-11(5-3-10)8-12-15(22)18(16(23)24-12)7-6-13(19)17-9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,17,19)(H,20,21)/p-1/b12-8+
InChIKeyUJYCQLNBKDUCPG-XYOKQWHBSA-M
MW363.44 g/mol
LogP0.45
Rot. Bonds6

About 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate

2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate (PubChem CID 7657503) has the molecular formula C16H15N2O4S2- and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate.

Molecular Properties

Compound Name2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
PubChem CID7657503
Molecular FormulaC16H15N2O4S2-
Molecular Weight363.44 g/mol
Exact Mass363.05
IUPAC Name2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate
SMILESCc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C16H16N2O4S2/c1-10-2-4-11(5-3-10)8-12-15(22)18(16(23)24-12)7-6-13(19)17-9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,17,19)(H,20,21)/p-1/b12-8+
InChIKeyUJYCQLNBKDUCPG-XYOKQWHBSA-M
XLogP0.45
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 6207466
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
2-[3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 16629888
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 2905473
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 3428517
2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 4763098
2-[3-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 7657528
N-(3-methylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2856317
N-(4-acetylphenyl)-3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2904369
N-(4-methoxyphenyl)-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1360433
N-(4-methylphenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203334

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?
The IUPAC name of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate (CID 7657503) is 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate.
What is the SMILES notation for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?
The canonical SMILES for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate is Cc1ccc(/C=C2/SC(=S)N(CCC(=O)NCC(=O)[O-])C2=O)cc1.
What is the InChIKey of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?
The InChIKey is UJYCQLNBKDUCPG-XYOKQWHBSA-M. The full InChI is InChI=1S/C16H16N2O4S2/c1-10-2-4-11(5-3-10)8-12-15(22)18(16(23)24-12)7-6-13(19)17-9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,17,19)(H,20,21)/p-1/b12-8+.
What are the key properties of 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate?
2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate has a molecular weight of 363.44 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetate is sourced from PubChem (CID 7657503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).