3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

C17H13NO3S — CID 78905666

IUPAC3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C17H13NO3S/c1-20-14-7-4-12(5-8-14)15(19)9-6-13-11-22-17(18-13)16-3-2-10-21-16/h2-11H,1H3
InChIKeyQBHOQIDWQSAGCJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.31
Rot. Bonds5

About 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 78905666) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID78905666
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C17H13NO3S/c1-20-14-7-4-12(5-8-14)15(19)9-6-13-11-22-17(18-13)16-3-2-10-21-16/h2-11H,1H3
InChIKeyQBHOQIDWQSAGCJ-UHFFFAOYSA-N
XLogP4.31
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 78905666) is 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2csc(-c3ccco3)n2)cc1.
What is the InChIKey of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QBHOQIDWQSAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-20-14-7-4-12(5-8-14)15(19)9-6-13-11-22-17(18-13)16-3-2-10-21-16/h2-11H,1H3.
What are the key properties of 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 311.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-1,3-thiazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78905666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).