4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one

C12H9NO4S — CID 136651970

IUPAC4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2nccs2)c(=O)o1
InChIInChI=1S/C12H9NO4S/c1-7-6-9(15)11(12(16)17-7)8(14)2-3-10-13-4-5-18-10/h2-6,15H,1H3
InChIKeyMFPDDDOQXNDYHY-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.01
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one (PubChem CID 136651970) has the molecular formula C12H9NO4S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
PubChem CID136651970
Molecular FormulaC12H9NO4S
Molecular Weight263.27 g/mol
Exact Mass263.03
IUPAC Name4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one
SMILESCc1cc(O)c(C(=O)C=Cc2nccs2)c(=O)o1
InChIInChI=1S/C12H9NO4S/c1-7-6-9(15)11(12(16)17-7)8(14)2-3-10-13-4-5-18-10/h2-6,15H,1H3
InChIKeyMFPDDDOQXNDYHY-UHFFFAOYSA-N
XLogP2.01
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one (CID 136651970) is 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one is Cc1cc(O)c(C(=O)C=Cc2nccs2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is MFPDDDOQXNDYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4S/c1-7-6-9(15)11(12(16)17-7)8(14)2-3-10-13-4-5-18-10/h2-6,15H,1H3.
What are the key properties of 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 263.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[3-(1,3-thiazol-2-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 136651970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).