2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid

C12H15BrN2O3S — CID 114511489

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H15BrN2O3S/c1-2-6-3-7(8(4-6)11(17)18)10(16)15-12-14-5-9(13)19-12/h5-8H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyRMEMFOILLDDMIY-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.98
Rot. Bonds4

About 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid

2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114511489) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114511489
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)Nc2ncc(Br)s2)C1
InChIInChI=1S/C12H15BrN2O3S/c1-2-6-3-7(8(4-6)11(17)18)10(16)15-12-14-5-9(13)19-12/h5-8H,2-4H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyRMEMFOILLDDMIY-UHFFFAOYSA-N
XLogP2.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid (CID 114511489) is 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)Nc2ncc(Br)s2)C1.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is RMEMFOILLDDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-2-6-3-7(8(4-6)11(17)18)10(16)15-12-14-5-9(13)19-12/h5-8H,2-4H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid?
2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114511489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).