(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide

C13H17N3O2S — CID 47142301

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC(=O)N2CCCC2)cs1
InChIInChI=1S/C13H17N3O2S/c1-10-15-11(9-19-10)4-5-12(17)14-8-13(18)16-6-2-3-7-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17)/b5-4+
InChIKeyUNGHILXBGOVKQW-SNAWJCMRSA-N
MW279.36 g/mol
LogP1.20
Rot. Bonds4

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide (PubChem CID 47142301) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide
PubChem CID47142301
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NCC(=O)N2CCCC2)cs1
InChIInChI=1S/C13H17N3O2S/c1-10-15-11(9-19-10)4-5-12(17)14-8-13(18)16-6-2-3-7-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17)/b5-4+
InChIKeyUNGHILXBGOVKQW-SNAWJCMRSA-N
XLogP1.20
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
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 (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide (CID 47142301) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide is Cc1nc(/C=C/C(=O)NCC(=O)N2CCCC2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The InChIKey is UNGHILXBGOVKQW-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-15-11(9-19-10)4-5-12(17)14-8-13(18)16-6-2-3-7-16/h4-5,9H,2-3,6-8H2,1H3,(H,14,17)/b5-4+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide has a molecular weight of 279.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 47142301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).