3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H22N2O3S — CID 2887212

IUPAC3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyCZLISFNNPUJHCS-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.06
Rot. Bonds5

About 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887212) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887212
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1
InChIInChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyCZLISFNNPUJHCS-UHFFFAOYSA-N
XLogP4.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887212) is 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CCc1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1.
What is the InChIKey of 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CZLISFNNPUJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-11-3-5-12(6-4-11)15-10-26-20(21-15)22-18(23)16-13-7-8-14(9-13)17(16)19(24)25/h3-6,10,13-14,16-17H,2,7-9H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 370.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).