N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide

C13H13N3O2S2 — CID 75407242

IUPACN-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(/C=C/C(=O)c2nccs2)cs1
InChIInChI=1S/C13H13N3O2S2/c1-3-16(9(2)17)13-15-10(8-20-13)4-5-11(18)12-14-6-7-19-12/h4-8H,3H2,1-2H3/b5-4+
InChIKeyQRFFMUPUFAQAJE-SNAWJCMRSA-N
MW307.40 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 75407242) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
PubChem CID75407242
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(/C=C/C(=O)c2nccs2)cs1
InChIInChI=1S/C13H13N3O2S2/c1-3-16(9(2)17)13-15-10(8-20-13)4-5-11(18)12-14-6-7-19-12/h4-8H,3H2,1-2H3/b5-4+
InChIKeyQRFFMUPUFAQAJE-SNAWJCMRSA-N
XLogP2.87
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 122635099
(E)-3-(1-methylimidazol-4-yl)-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 135387607
(E)-3-[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30588800
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 41590026
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 41590460
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 41861098
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 48533019
N-ethyl-N-[4-[3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 72018095
3-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 72059646
3-(2-Methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 72151985
3-(2-Methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 72158398
3-(2-methyl-1,3-thiazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 72158896

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 75407242) is N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide is CCN(C(C)=O)c1nc(/C=C/C(=O)c2nccs2)cs1.
What is the InChIKey of N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QRFFMUPUFAQAJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-3-16(9(2)17)13-15-10(8-20-13)4-5-11(18)12-14-6-7-19-12/h4-8H,3H2,1-2H3/b5-4+.
What are the key properties of N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 307.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 75407242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).