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

C23H20FN3O2S — CID 2002510

IUPAC(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC(C)(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O2S/c1-23(2,3)16-8-4-15(5-9-16)13-19-21(29)27-22(30-19)25-20(28)18(26-27)12-14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3/b19-13-
InChIKeyXBGQGHHFLSCSCE-UYRXBGFRSA-N
MW421.50 g/mol
LogP3.09
Rot. Bonds3

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

(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2002510) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2002510
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC(C)(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C23H20FN3O2S/c1-23(2,3)16-8-4-15(5-9-16)13-19-21(29)27-22(30-19)25-20(28)18(26-27)12-14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3/b19-13-
InChIKeyXBGQGHHFLSCSCE-UYRXBGFRSA-N
XLogP3.09
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2002510) is (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CC(C)(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is XBGQGHHFLSCSCE-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-23(2,3)16-8-4-15(5-9-16)13-19-21(29)27-22(30-19)25-20(28)18(26-27)12-14-6-10-17(24)11-7-14/h4-11,13H,12H2,1-3H3/b19-13-.
What are the key properties of (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 421.50 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2002510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).