4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid

C21H27NO4S — CID 139691778

IUPAC4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2=NC(=O)C(CCC3(O)CCCCC3)S2)cc1
InChIInChI=1S/C21H27NO4S/c23-19-17(11-14-21(26)12-2-1-3-13-21)27-18(22-19)6-4-5-15-7-9-16(10-8-15)20(24)25/h7-10,17,26H,1-6,11-14H2,(H,24,25)
InChIKeyRXXAGWSAASQVET-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.22
Rot. Bonds8

About 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid

4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid (PubChem CID 139691778) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid
PubChem CID139691778
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2=NC(=O)C(CCC3(O)CCCCC3)S2)cc1
InChIInChI=1S/C21H27NO4S/c23-19-17(11-14-21(26)12-2-1-3-13-21)27-18(22-19)6-4-5-15-7-9-16(10-8-15)20(24)25/h7-10,17,26H,1-6,11-14H2,(H,24,25)
InChIKeyRXXAGWSAASQVET-UHFFFAOYSA-N
XLogP4.22
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid (CID 139691778) is 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCC2=NC(=O)C(CCC3(O)CCCCC3)S2)cc1.
What is the InChIKey of 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid?
The InChIKey is RXXAGWSAASQVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c23-19-17(11-14-21(26)12-2-1-3-13-21)27-18(22-19)6-4-5-15-7-9-16(10-8-15)20(24)25/h7-10,17,26H,1-6,11-14H2,(H,24,25).
What are the key properties of 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid?
4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[2-(1-hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid is sourced from PubChem (CID 139691778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).