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

C15H15NO4S2 — CID 27409321

IUPAC2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCOc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C15H15NO4S2/c1-2-7-20-11-6-4-3-5-10(11)8-12-14(19)16(9-13(17)18)15(21)22-12/h3-6,8H,2,7,9H2,1H3,(H,17,18)/b12-8-
InChIKeyDSCFRUFJBDTWSK-WQLSENKSSA-N
MW337.42 g/mol
LogP2.76
Rot. Bonds6

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

2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 27409321) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID27409321
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCOc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C15H15NO4S2/c1-2-7-20-11-6-4-3-5-10(11)8-12-14(19)16(9-13(17)18)15(21)22-12/h3-6,8H,2,7,9H2,1H3,(H,17,18)/b12-8-
InChIKeyDSCFRUFJBDTWSK-WQLSENKSSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[(2-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2174249
4-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 27437836
4-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199137
6-[(5E)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195825
2-[5-[[2-(4-ethoxy-4-oxobutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139695992
2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1250049
propyl 2-[4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 3503265
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
4-[5-[(2-hexoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654689
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[(5Z)-5-[(3-methoxy-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 9153006
3-methyl-2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 43861523

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 27409321) is 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCOc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DSCFRUFJBDTWSK-WQLSENKSSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-2-7-20-11-6-4-3-5-10(11)8-12-14(19)16(9-13(17)18)15(21)22-12/h3-6,8H,2,7,9H2,1H3,(H,17,18)/b12-8-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 27409321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).