2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C15H15NO3S2 — CID 1201192

IUPAC2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-9(2)11-5-3-10(4-6-11)7-12-14(19)16(8-13(17)18)15(20)21-12/h3-7,9H,8H2,1-2H3,(H,17,18)/b12-7-
InChIKeyHMBZKKVQUCQJPG-GHXNOFRVSA-N
MW321.42 g/mol
LogP3.10
Rot. Bonds4

About 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1201192) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1201192
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C15H15NO3S2/c1-9(2)11-5-3-10(4-6-11)7-12-14(19)16(8-13(17)18)15(20)21-12/h3-7,9H,8H2,1-2H3,(H,17,18)/b12-7-
InChIKeyHMBZKKVQUCQJPG-GHXNOFRVSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1201192) is 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(C)c1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HMBZKKVQUCQJPG-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-9(2)11-5-3-10(4-6-11)7-12-14(19)16(8-13(17)18)15(20)21-12/h3-7,9H,8H2,1-2H3,(H,17,18)/b12-7-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 321.42 g/mol, XLogP of 3.10, 4 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-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1201192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).