(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one

C18H13F3O3S — CID 8827893

IUPAC(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
SMILESCOc1cccc(/C=C2\CSc3ccc(F)cc3C2=O)c1OC(F)F
InChIInChI=1S/C18H13F3O3S/c1-23-14-4-2-3-10(17(14)24-18(20)21)7-11-9-25-15-6-5-12(19)8-13(15)16(11)22/h2-8,18H,9H2,1H3/b11-7+
InChIKeyLZZJCVAUHNDUHI-YRNVUSSQSA-N
MW366.36 g/mol
LogP4.81
Rot. Bonds4

About (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one

(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one (PubChem CID 8827893) has the molecular formula C18H13F3O3S and a molecular weight of 366.36 g/mol. Its IUPAC name is (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
PubChem CID8827893
Molecular FormulaC18H13F3O3S
Molecular Weight366.36 g/mol
Exact Mass366.05
IUPAC Name(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
SMILESCOc1cccc(/C=C2\CSc3ccc(F)cc3C2=O)c1OC(F)F
InChIInChI=1S/C18H13F3O3S/c1-23-14-4-2-3-10(17(14)24-18(20)21)7-11-9-25-15-6-5-12(19)8-13(15)16(11)22/h2-8,18H,9H2,1H3/b11-7+
InChIKeyLZZJCVAUHNDUHI-YRNVUSSQSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945748
6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
CID 84846377
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
6-fluoro-3-(furan-2-ylmethylidene)thiochromen-4-one
CID 141253898
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
CID 7945746
6-fluoro-3-(thiophen-2-ylmethylidene)thiochromen-4-one
CID 2741214
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387
(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one
CID 1212003
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927976
3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
CID 75855062

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The IUPAC name of (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one (CID 8827893) is (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The canonical SMILES for (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one is COc1cccc(/C=C2\CSc3ccc(F)cc3C2=O)c1OC(F)F.
What is the InChIKey of (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
The InChIKey is LZZJCVAUHNDUHI-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H13F3O3S/c1-23-14-4-2-3-10(17(14)24-18(20)21)7-11-9-25-15-6-5-12(19)8-13(15)16(11)22/h2-8,18H,9H2,1H3/b11-7+.
What are the key properties of (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one?
(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one has a molecular weight of 366.36 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one is sourced from PubChem (CID 8827893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).