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

C14H18N2O3S — CID 77103531

IUPAC2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCc1nc(C=CC(=O)NCC2CCCC2C(=O)O)cs1
InChIInChI=1S/C14H18N2O3S/c1-9-16-11(8-20-9)5-6-13(17)15-7-10-3-2-4-12(10)14(18)19/h5-6,8,10,12H,2-4,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCZVYQOVCDQWQJH-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.08
Rot. Bonds5

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

2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 77103531) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID77103531
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESCc1nc(C=CC(=O)NCC2CCCC2C(=O)O)cs1
InChIInChI=1S/C14H18N2O3S/c1-9-16-11(8-20-9)5-6-13(17)15-7-10-3-2-4-12(10)14(18)19/h5-6,8,10,12H,2-4,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCZVYQOVCDQWQJH-UHFFFAOYSA-N
XLogP2.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.08
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 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid (CID 77103531) is 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid is Cc1nc(C=CC(=O)NCC2CCCC2C(=O)O)cs1.
What is the InChIKey of 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is CZVYQOVCDQWQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9-16-11(8-20-9)5-6-13(17)15-7-10-3-2-4-12(10)14(18)19/h5-6,8,10,12H,2-4,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid?
2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77103531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).