(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one

C19H13FN2O3S — CID 39967681

IUPAC(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C\c2cnn(-c3ccccc3)c2)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C19H13FN2O3S/c20-15-6-7-18-17(9-15)19(23)14(12-26(18,24)25)8-13-10-21-22(11-13)16-4-2-1-3-5-16/h1-11H,12H2/b14-8-
InChIKeyFSKFPGYTGBRBER-ZSOIEALJSA-N
MW368.39 g/mol
LogP3.07
Rot. Bonds2

About (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one

(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one (PubChem CID 39967681) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one.

Molecular Properties

Compound Name(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one
PubChem CID39967681
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one
SMILESO=C1/C(=C\c2cnn(-c3ccccc3)c2)CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C19H13FN2O3S/c20-15-6-7-18-17(9-15)19(23)14(12-26(18,24)25)8-13-10-21-22(11-13)16-4-2-1-3-5-16/h1-11H,12H2/b14-8-
InChIKeyFSKFPGYTGBRBER-ZSOIEALJSA-N
XLogP3.07
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.07
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

(3E)-6-fluoro-3-[[4-(3-methylbutoxy)phenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 6212299
(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one
CID 31765869
6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 4875957
5-fluoro-2-(1-phenylpyrazol-4-yl)benzoic acid
CID 61026437
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
CID 880658
3-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-6-fluorothiochromen-4-one
CID 75855062
3-[1-(4-fluorophenyl)pyrazol-4-yl]prop-2-enal
CID 169460176
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842
(E)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22631090
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one?
The IUPAC name of (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one (CID 39967681) is (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one.
What is the SMILES notation for (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one?
The canonical SMILES for (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one is O=C1/C(=C\c2cnn(-c3ccccc3)c2)CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one?
The InChIKey is FSKFPGYTGBRBER-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c20-15-6-7-18-17(9-15)19(23)14(12-26(18,24)25)8-13-10-21-22(11-13)16-4-2-1-3-5-16/h1-11H,12H2/b14-8-.
What are the key properties of (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one?
(3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one has a molecular weight of 368.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-1,1-dioxo-3-[(1-phenylpyrazol-4-yl)methylidene]thiochromen-4-one is sourced from PubChem (CID 39967681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).