4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid

C21H29NO4S — CID 6917895

IUPAC4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC[C@H]2SCC(=O)N2CCC2(O)CCCCC2)cc1
InChIInChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)/t19-/m1/s1
InChIKeyBCZCFHAXZSPKAV-LJQANCHMSA-N
MW391.53 g/mol
LogP3.69
Rot. Bonds8

About 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid

4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid (PubChem CID 6917895) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
PubChem CID6917895
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC[C@H]2SCC(=O)N2CCC2(O)CCCCC2)cc1
InChIInChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)/t19-/m1/s1
InChIKeyBCZCFHAXZSPKAV-LJQANCHMSA-N
XLogP3.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid with MolForge

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Related Compounds

(+/-)(2S,5S)-3-(4-(4-Carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine
CID 449532
4-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzoic acid
CID 23645386
3-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzoic acid
CID 23645387
L-644,698
CID 9908595
2-(1-Cyclohexyl-2,5-dioxoazolidin-3-ylthio)benzoic acid
CID 2937638
4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753
Stk598682
CID 4097443

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid (CID 6917895) is 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid is O=C(O)c1ccc(CCC[C@H]2SCC(=O)N2CCC2(O)CCCCC2)cc1.
What is the InChIKey of 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid?
The InChIKey is BCZCFHAXZSPKAV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25)/t19-/m1/s1.
What are the key properties of 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid?
4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid has a molecular weight of 391.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-3-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid is sourced from PubChem (CID 6917895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).