2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid

C12H17NO3S — CID 70403042

IUPAC2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)C2NC=CS2)C1
InChIInChI=1S/C12H17NO3S/c1-7-2-3-8(12(15)16)9(6-7)10(14)11-13-4-5-17-11/h4-5,7-9,11,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyFPCLFAWYGHMPTJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.83
Rot. Bonds3

About 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid

2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 70403042) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID70403042
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(C(=O)C2NC=CS2)C1
InChIInChI=1S/C12H17NO3S/c1-7-2-3-8(12(15)16)9(6-7)10(14)11-13-4-5-17-11/h4-5,7-9,11,13H,2-3,6H2,1H3,(H,15,16)
InChIKeyFPCLFAWYGHMPTJ-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid (CID 70403042) is 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(C(=O)C2NC=CS2)C1.
What is the InChIKey of 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is FPCLFAWYGHMPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-7-2-3-8(12(15)16)9(6-7)10(14)11-13-4-5-17-11/h4-5,7-9,11,13H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-thiazole-2-carbonyl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70403042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).