1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid

C13H16N2O3S — CID 43351014

IUPAC1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCCC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)4-5-11(16)15-13(12(17)18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyNGNZOFMFTJQHIM-SNAWJCMRSA-N
MW280.35 g/mol
LogP1.98
Rot. Bonds4

About 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid

1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43351014) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43351014
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc(/C=C/C(=O)NC2(C(=O)O)CCCC2)cs1
InChIInChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)4-5-11(16)15-13(12(17)18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyNGNZOFMFTJQHIM-SNAWJCMRSA-N
XLogP1.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid (CID 43351014) is 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid is Cc1nc(/C=C/C(=O)NC2(C(=O)O)CCCC2)cs1.
What is the InChIKey of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is NGNZOFMFTJQHIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-14-10(8-19-9)4-5-11(16)15-13(12(17)18)6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid?
1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43351014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).