(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one

C20H16O3S — CID 177444653

IUPAC(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one
SMILESCc1ccc(O/C=C2/CCSc3oc4ccccc4c(=O)c32)cc1
InChIInChI=1S/C20H16O3S/c1-13-6-8-15(9-7-13)22-12-14-10-11-24-20-18(14)19(21)16-4-2-3-5-17(16)23-20/h2-9,12H,10-11H2,1H3/b14-12-
InChIKeyDIOQRWOQNFBCEU-OWBHPGMISA-N
MW336.41 g/mol
LogP5.02
Rot. Bonds2

About (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one

(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one (PubChem CID 177444653) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one
PubChem CID177444653
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one
SMILESCc1ccc(O/C=C2/CCSc3oc4ccccc4c(=O)c32)cc1
InChIInChI=1S/C20H16O3S/c1-13-6-8-15(9-7-13)22-12-14-10-11-24-20-18(14)19(21)16-4-2-3-5-17(16)23-20/h2-9,12H,10-11H2,1H3/b14-12-
InChIKeyDIOQRWOQNFBCEU-OWBHPGMISA-N
XLogP5.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-chlorophenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one
CID 177411085
3,4-dihydro-2H-thiopyrano[2,3-b]chromen-5-one
CID 170838303
3-methoxy-2-(4-methylphenyl)chromen-4-one
CID 139049420
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-(4-methylphenyl)-5-[4-oxo-2-(4-phenylphenyl)chromen-3-yl]oxybenzonitrile
CID 25148463
2,3-dihydro-1H-thiopyrano[2,3-c]chromen-5-one
CID 15921866
2-(4-methoxyphenyl)-1-benzofuran-3-carbaldehyde
CID 12550686
(1E)-1-butylidene-3,4-dihydro-2H-xanthen-9-one
CID 10824843
propane;xanthen-9-one
CID 90876458
3-(6-methylquinolin-2-yl)-2-phenylchromen-4-one
CID 164519667
3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one
CID 85435004
N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
CID 11044133

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one?
The IUPAC name of (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one (CID 177444653) is (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one.
What is the SMILES notation for (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one?
The canonical SMILES for (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one is Cc1ccc(O/C=C2/CCSc3oc4ccccc4c(=O)c32)cc1.
What is the InChIKey of (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one?
The InChIKey is DIOQRWOQNFBCEU-OWBHPGMISA-N. The full InChI is InChI=1S/C20H16O3S/c1-13-6-8-15(9-7-13)22-12-14-10-11-24-20-18(14)19(21)16-4-2-3-5-17(16)23-20/h2-9,12H,10-11H2,1H3/b14-12-.
What are the key properties of (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one?
(4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one has a molecular weight of 336.41 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-methylphenoxy)methylidene]-2,3-dihydrothiopyrano[2,3-b]chromen-5-one is sourced from PubChem (CID 177444653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).