(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one

C17H14O3S — CID 6449198

IUPAC(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccccc3C2=O)ccc1O
InChIInChI=1S/C17H14O3S/c1-20-15-9-11(6-7-14(15)18)8-12-10-21-16-5-3-2-4-13(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
InChIKeyFFQHVAFMQBXGEF-XYOKQWHBSA-N
MW298.36 g/mol
LogP3.77
Rot. Bonds2

About (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one

(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 6449198) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one
PubChem CID6449198
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1cc(/C=C2\CSc3ccccc3C2=O)ccc1O
InChIInChI=1S/C17H14O3S/c1-20-15-9-11(6-7-14(15)18)8-12-10-21-16-5-3-2-4-13(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+
InChIKeyFFQHVAFMQBXGEF-XYOKQWHBSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one (CID 6449198) is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one is COc1cc(/C=C2\CSc3ccccc3C2=O)ccc1O.
What is the InChIKey of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is FFQHVAFMQBXGEF-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14O3S/c1-20-15-9-11(6-7-14(15)18)8-12-10-21-16-5-3-2-4-13(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+.
What are the key properties of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one?
(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 298.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 6449198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).