4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid

C17H20N2O3S — CID 67256641

IUPAC4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C17H20N2O3S/c1-10-6-12(8-13(18)7-10)14-9-19-16(23-14)17(22)4-2-11(3-5-17)15(20)21/h6-9,11,22H,2-5,18H2,1H3,(H,20,21)
InChIKeySPQMJQZGMHUPPG-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.16
Rot. Bonds3

About 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid

4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 67256641) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID67256641
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C17H20N2O3S/c1-10-6-12(8-13(18)7-10)14-9-19-16(23-14)17(22)4-2-11(3-5-17)15(20)21/h6-9,11,22H,2-5,18H2,1H3,(H,20,21)
InChIKeySPQMJQZGMHUPPG-UHFFFAOYSA-N
XLogP3.16
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid (CID 67256641) is 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1cc(N)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is SPQMJQZGMHUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-6-12(8-13(18)7-10)14-9-19-16(23-14)17(22)4-2-11(3-5-17)15(20)21/h6-9,11,22H,2-5,18H2,1H3,(H,20,21).
What are the key properties of 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67256641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).