[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate

C18H20N2O4S — CID 108760130

IUPAC[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC(C)c2csc(C)n2)ccc1OC(C)=O
InChIInChI=1S/C18H20N2O4S/c1-11(15-10-25-12(2)20-15)19-18(22)8-6-14-5-7-16(24-13(3)21)17(9-14)23-4/h5-11H,1-4H3,(H,19,22)/b8-6+
InChIKeySURTXHCJLGWXKB-SOFGYWHQSA-N
MW360.44 g/mol
LogP3.28
Rot. Bonds6

About [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 108760130) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID108760130
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC(C)c2csc(C)n2)ccc1OC(C)=O
InChIInChI=1S/C18H20N2O4S/c1-11(15-10-25-12(2)20-15)19-18(22)8-6-14-5-7-16(24-13(3)21)17(9-14)23-4/h5-11H,1-4H3,(H,19,22)/b8-6+
InChIKeySURTXHCJLGWXKB-SOFGYWHQSA-N
XLogP3.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 108760135
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3,4-dimethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760036
(E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51308907
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237
(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8962900
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481703
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108761235

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate (CID 108760130) is [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate is COc1cc(/C=C/C(=O)NC(C)c2csc(C)n2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is SURTXHCJLGWXKB-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11(15-10-25-12(2)20-15)19-18(22)8-6-14-5-7-16(24-13(3)21)17(9-14)23-4/h5-11H,1-4H3,(H,19,22)/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 360.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 108760130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).