2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C15H20N2O3S — CID 116697191

IUPAC2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H20N2O3S/c1-14(2)8-4-5-15(3,6-8)13(14)17-10(18)11-16-9(7-21-11)12(19)20/h7-8,13H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFXXKNWKBUYLALG-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.79
Rot. Bonds3

About 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid

2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116697191) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116697191
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C15H20N2O3S/c1-14(2)8-4-5-15(3,6-8)13(14)17-10(18)11-16-9(7-21-11)12(19)20/h7-8,13H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyFXXKNWKBUYLALG-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116697191) is 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is CC12CCC(C1)C(C)(C)C2NC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FXXKNWKBUYLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-14(2)8-4-5-15(3,6-8)13(14)17-10(18)11-16-9(7-21-11)12(19)20/h7-8,13H,4-6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).