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

C19H23FN2O3S — CID 90104020

IUPAC4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C(O)(CF)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C19H23FN2O3S/c1-11-6-13(8-15(21)7-11)16-9-22-18(26-16)19(25,10-20)14-4-2-12(3-5-14)17(23)24/h6-9,12,14,25H,2-5,10,21H2,1H3,(H,23,24)
InChIKeyDEJMEZNSJZCDMU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.75
Rot. Bonds5

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

4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 90104020) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID90104020
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(N)cc(-c2cnc(C(O)(CF)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C19H23FN2O3S/c1-11-6-13(8-15(21)7-11)16-9-22-18(26-16)19(25,10-20)14-4-2-12(3-5-14)17(23)24/h6-9,12,14,25H,2-5,10,21H2,1H3,(H,23,24)
InChIKeyDEJMEZNSJZCDMU-UHFFFAOYSA-N
XLogP3.75
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.75
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-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 90104020) is 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid is Cc1cc(N)cc(-c2cnc(C(O)(CF)C3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is DEJMEZNSJZCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-11-6-13(8-15(21)7-11)16-9-22-18(26-16)19(25,10-20)14-4-2-12(3-5-14)17(23)24/h6-9,12,14,25H,2-5,10,21H2,1H3,(H,23,24).
What are the key properties of 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3-amino-5-methylphenyl)-1,3-thiazol-2-yl]-2-fluoro-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).