3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C20H19NO4S2 — CID 57225942

IUPAC3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccccc2)N1C(=O)CC(=S)C(O)c1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-17(11-16(26)18(23)13-7-3-1-4-8-13)21-15(20(24)25)12-27-19(21)14-9-5-2-6-10-14/h1-10,15,18-19,23H,11-12H2,(H,24,25)
InChIKeyCYGOPRSLHXTDIP-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.21
Rot. Bonds6

About 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid

3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 57225942) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID57225942
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccccc2)N1C(=O)CC(=S)C(O)c1ccccc1
InChIInChI=1S/C20H19NO4S2/c22-17(11-16(26)18(23)13-7-3-1-4-8-13)21-15(20(24)25)12-27-19(21)14-9-5-2-6-10-14/h1-10,15,18-19,23H,11-12H2,(H,24,25)
InChIKeyCYGOPRSLHXTDIP-UHFFFAOYSA-N
XLogP3.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
5-(2-hydroxyphenyl)-1-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)pyrrolidine-2-carboxylic acid
CID 57072381
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 22083894
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
3-(3-chloropropanoyl)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728854

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 57225942) is 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccccc2)N1C(=O)CC(=S)C(O)c1ccccc1.
What is the InChIKey of 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CYGOPRSLHXTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c22-17(11-16(26)18(23)13-7-3-1-4-8-13)21-15(20(24)25)12-27-19(21)14-9-5-2-6-10-14/h1-10,15,18-19,23H,11-12H2,(H,24,25).
What are the key properties of 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-phenyl-3-sulfanylidenebutanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 57225942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).