(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C24H18FN5O3S — CID 2142861

IUPAC(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F
InChIInChI=1S/C24H18FN5O3S/c1-3-33-19-10-9-15(11-18(19)25)21-16(13-29(28-21)17-7-5-4-6-8-17)12-20-23(32)30-24(34-20)26-22(31)14(2)27-30/h4-13H,3H2,1-2H3/b20-12-
InChIKeyORFOFZVLGDKIKA-NDENLUEZSA-N
MW475.51 g/mol
LogP2.76
Rot. Bonds5

About (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2142861) has the molecular formula C24H18FN5O3S and a molecular weight of 475.51 g/mol. Its IUPAC name is (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2142861
Molecular FormulaC24H18FN5O3S
Molecular Weight475.51 g/mol
Exact Mass475.11
IUPAC Name(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F
InChIInChI=1S/C24H18FN5O3S/c1-3-33-19-10-9-15(11-18(19)25)21-16(13-29(28-21)17-7-5-4-6-8-17)12-20-23(32)30-24(34-20)26-22(31)14(2)27-30/h4-13H,3H2,1-2H3/b20-12-
InChIKeyORFOFZVLGDKIKA-NDENLUEZSA-N
XLogP2.76
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2142861) is (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(C)nn3c2=O)cc1F.
What is the InChIKey of (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is ORFOFZVLGDKIKA-NDENLUEZSA-N. The full InChI is InChI=1S/C24H18FN5O3S/c1-3-33-19-10-9-15(11-18(19)25)21-16(13-29(28-21)17-7-5-4-6-8-17)12-20-23(32)30-24(34-20)26-22(31)14(2)27-30/h4-13H,3H2,1-2H3/b20-12-.
What are the key properties of (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 475.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2142861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).