(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one

C18H15FO5S — CID 17425582

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)c3c(F)cccc3C2=O)cc1OC
InChIInChI=1S/C18H15FO5S/c1-23-15-7-6-11(9-16(15)24-2)8-12-10-25(21,22)18-13(17(12)20)4-3-5-14(18)19/h3-9H,10H2,1-2H3/b12-8+
InChIKeyVCMIKXBDMIRLNN-XYOKQWHBSA-N
MW362.38 g/mol
LogP2.90
Rot. Bonds3

About (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one (PubChem CID 17425582) has the molecular formula C18H15FO5S and a molecular weight of 362.38 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one
PubChem CID17425582
Molecular FormulaC18H15FO5S
Molecular Weight362.38 g/mol
Exact Mass362.06
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one
SMILESCOc1ccc(/C=C2\CS(=O)(=O)c3c(F)cccc3C2=O)cc1OC
InChIInChI=1S/C18H15FO5S/c1-23-15-7-6-11(9-16(15)24-2)8-12-10-25(21,22)18-13(17(12)20)4-3-5-14(18)19/h3-9H,10H2,1-2H3/b12-8+
InChIKeyVCMIKXBDMIRLNN-XYOKQWHBSA-N
XLogP2.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.90
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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Related Compounds

(2Z)-4-chloro-2-[(3-fluoro-4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 60593767
[2-methoxy-4-[(Z)-(1,1,4-trioxothiochromen-3-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 30884365
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(2E)-4-hydroxy-2-[(4-methoxy-3-methylphenyl)methylidene]-3H-inden-1-one
CID 24583172
(3E,5Z)-1,1-dioxo-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]thian-4-one
CID 118707694
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one (CID 17425582) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one is COc1ccc(/C=C2\CS(=O)(=O)c3c(F)cccc3C2=O)cc1OC.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one?
The InChIKey is VCMIKXBDMIRLNN-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H15FO5S/c1-23-15-7-6-11(9-16(15)24-2)8-12-10-25(21,22)18-13(17(12)20)4-3-5-14(18)19/h3-9H,10H2,1-2H3/b12-8+.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one has a molecular weight of 362.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-8-fluoro-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 17425582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).