1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one

C23H24N2O4S — CID 68709034

IUPAC1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one
SMILESCCOc1ccc(-c2nc(C(=O)C=Cc3ncccc3OCC)cs2)cc1OCC
InChIInChI=1S/C23H24N2O4S/c1-4-27-20-8-7-13-24-17(20)10-11-19(26)18-15-30-23(25-18)16-9-12-21(28-5-2)22(14-16)29-6-3/h7-15H,4-6H2,1-3H3
InChIKeyHIJRMDMFNIEMGI-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.30
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one

1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one (PubChem CID 68709034) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one
PubChem CID68709034
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one
SMILESCCOc1ccc(-c2nc(C(=O)C=Cc3ncccc3OCC)cs2)cc1OCC
InChIInChI=1S/C23H24N2O4S/c1-4-27-20-8-7-13-24-17(20)10-11-19(26)18-15-30-23(25-18)16-9-12-21(28-5-2)22(14-16)29-6-3/h7-15H,4-6H2,1-3H3
InChIKeyHIJRMDMFNIEMGI-UHFFFAOYSA-N
XLogP5.30
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20984187
methyl 2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-3-carboxylate
CID 123132950
2-[4-[2-(diethylamino)ethoxy]-3-ethoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 22680767
[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl] propanoate
CID 175274809
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-N-hydroxypyridine-2-carboxamide
CID 19041077
4-amino-6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid
CID 19041052
N-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066159
2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazole-4-carboximidamide
CID 82515896
N-(3-chlorophenyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46067970
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 82515880
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16567274

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one (CID 68709034) is 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one is CCOc1ccc(-c2nc(C(=O)C=Cc3ncccc3OCC)cs2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one?
The InChIKey is HIJRMDMFNIEMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-4-27-20-8-7-13-24-17(20)10-11-19(26)18-15-30-23(25-18)16-9-12-21(28-5-2)22(14-16)29-6-3/h7-15H,4-6H2,1-3H3.
What are the key properties of 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one?
1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one has a molecular weight of 424.52 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]-3-(3-ethoxy-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 68709034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).