(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C14H13NO2S — CID 169042140

IUPAC(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2scnc2C)c1
InChIInChI=1S/C14H13NO2S/c1-10-14(18-9-15-10)13(16)7-6-11-4-3-5-12(8-11)17-2/h3-9H,1-2H3/b7-6+
InChIKeyXCRMIOZSCUNGJB-VOTSOKGWSA-N
MW259.33 g/mol
LogP3.36
Rot. Bonds4

About (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 169042140) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID169042140
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2scnc2C)c1
InChIInChI=1S/C14H13NO2S/c1-10-14(18-9-15-10)13(16)7-6-11-4-3-5-12(8-11)17-2/h3-9H,1-2H3/b7-6+
InChIKeyXCRMIOZSCUNGJB-VOTSOKGWSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042141
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 169042143
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 47028560
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 169042140) is (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2scnc2C)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is XCRMIOZSCUNGJB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10-14(18-9-15-10)13(16)7-6-11-4-3-5-12(8-11)17-2/h3-9H,1-2H3/b7-6+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 259.33 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 169042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).