1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

C12H16N2O3S — CID 62094914

IUPAC1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCc1nc(NC(=O)C2(C(=O)O)CCC2)sc1C
InChIInChI=1S/C12H16N2O3S/c1-3-8-7(2)18-11(13-8)14-9(15)12(10(16)17)5-4-6-12/h3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKBYBKALXIBCPMH-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.21
Rot. Bonds4

About 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62094914) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62094914
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCc1nc(NC(=O)C2(C(=O)O)CCC2)sc1C
InChIInChI=1S/C12H16N2O3S/c1-3-8-7(2)18-11(13-8)14-9(15)12(10(16)17)5-4-6-12/h3-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyKBYBKALXIBCPMH-UHFFFAOYSA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62094914) is 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is CCc1nc(NC(=O)C2(C(=O)O)CCC2)sc1C.
What is the InChIKey of 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KBYBKALXIBCPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-8-7(2)18-11(13-8)14-9(15)12(10(16)17)5-4-6-12/h3-6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62094914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).