N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

C18H20N2O3S2 — CID 78905967

IUPACN-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(C=CC(=O)c2ccc(SC)c(OC)c2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-5-20(12(2)21)18-19-14(11-25-18)7-8-15(22)13-6-9-17(24-4)16(10-13)23-3/h6-11H,5H2,1-4H3
InChIKeyFZAOMLLXPINYFI-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.14
Rot. Bonds7

About N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide

N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 78905967) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
PubChem CID78905967
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C(C)=O)c1nc(C=CC(=O)c2ccc(SC)c(OC)c2)cs1
InChIInChI=1S/C18H20N2O3S2/c1-5-20(12(2)21)18-19-14(11-25-18)7-8-15(22)13-6-9-17(24-4)16(10-13)23-3/h6-11H,5H2,1-4H3
InChIKeyFZAOMLLXPINYFI-UHFFFAOYSA-N
XLogP4.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.14
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

N-ethyl-N-[4-[(E)-3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 47046298
N-ethyl-N-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 46663273
N-ethyl-N-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 46663321
N-ethyl-N-[4-[(E)-3-oxo-3-(1,3-thiazol-2-yl)prop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 75407242
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 78905959
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
N-(3,4-dimethylphenyl)-N-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 8858240
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(6-methoxynaphthalen-2-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508691
N-(2,4-difluorophenyl)-N-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 24508688

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide (CID 78905967) is N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is CCN(C(C)=O)c1nc(C=CC(=O)c2ccc(SC)c(OC)c2)cs1.
What is the InChIKey of N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is FZAOMLLXPINYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-5-20(12(2)21)18-19-14(11-25-18)7-8-15(22)13-6-9-17(24-4)16(10-13)23-3/h6-11H,5H2,1-4H3.
What are the key properties of N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide?
N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-[3-(3-methoxy-4-methylsulfanylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 78905967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).