6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one

C19H17FO4S — CID 84846377

IUPAC6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1cc(OC)c(OC)cc1C=C1CSc2ccc(F)cc2C1=O
InChIInChI=1S/C19H17FO4S/c1-22-15-9-17(24-3)16(23-2)7-11(15)6-12-10-25-18-5-4-13(20)8-14(18)19(12)21/h4-9H,10H2,1-3H3
InChIKeyHMXCEVYWJDKGEX-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.22
Rot. Bonds4

About 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one

6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one (PubChem CID 84846377) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
PubChem CID84846377
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one
SMILESCOc1cc(OC)c(OC)cc1C=C1CSc2ccc(F)cc2C1=O
InChIInChI=1S/C19H17FO4S/c1-22-15-9-17(24-3)16(23-2)7-11(15)6-12-10-25-18-5-4-13(20)8-14(18)19(12)21/h4-9H,10H2,1-3H3
InChIKeyHMXCEVYWJDKGEX-UHFFFAOYSA-N
XLogP4.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.22
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

(3Z)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 8827893
(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945748
(3Z)-6-fluoro-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]thiochromen-4-one
CID 7945746
6-fluoro-3-(furan-2-ylmethylidene)thiochromen-4-one
CID 141253898
6-fluoro-3-(thiophen-2-ylmethylidene)thiochromen-4-one
CID 2741214
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945734
(3E)-6-fluoro-3-(quinolin-6-ylmethylidene)thiochromen-4-one
CID 55353387
3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
CID 75855062
(2Z,4Z)-2,4-bis[(2,5-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246677
(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
CID 134612066
3-(hydroxymethylidene)-6-methylthiochromen-4-one
CID 70352626
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one?
The IUPAC name of 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one (CID 84846377) is 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one.
What is the SMILES notation for 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one?
The canonical SMILES for 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one is COc1cc(OC)c(OC)cc1C=C1CSc2ccc(F)cc2C1=O.
What is the InChIKey of 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one?
The InChIKey is HMXCEVYWJDKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-22-15-9-17(24-3)16(23-2)7-11(15)6-12-10-25-18-5-4-13(20)8-14(18)19(12)21/h4-9H,10H2,1-3H3.
What are the key properties of 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one?
6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one has a molecular weight of 360.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(2,4,5-trimethoxyphenyl)methylidene]thiochromen-4-one is sourced from PubChem (CID 84846377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).