(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C19H16FN3O2S — CID 155522113

IUPAC(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=c3s/c(=C/c4ccc(F)cc4)c(=O)n3C2)cc1
InChIInChI=1S/C19H16FN3O2S/c1-25-16-8-6-15(7-9-16)22-11-21-19-23(12-22)18(24)17(26-19)10-13-2-4-14(20)5-3-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyDEKYVCSZRCRCQG-LICLKQGHSA-N
MW369.42 g/mol
LogP1.94
Rot. Bonds3

About (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 155522113) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID155522113
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=c3s/c(=C/c4ccc(F)cc4)c(=O)n3C2)cc1
InChIInChI=1S/C19H16FN3O2S/c1-25-16-8-6-15(7-9-16)22-11-21-19-23(12-22)18(24)17(26-19)10-13-2-4-14(20)5-3-13/h2-10H,11-12H2,1H3/b17-10+
InChIKeyDEKYVCSZRCRCQG-LICLKQGHSA-N
XLogP1.94
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 155522113) is (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN=c3s/c(=C/c4ccc(F)cc4)c(=O)n3C2)cc1.
What is the InChIKey of (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is DEKYVCSZRCRCQG-LICLKQGHSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-25-16-8-6-15(7-9-16)22-11-21-19-23(12-22)18(24)17(26-19)10-13-2-4-14(20)5-3-13/h2-10H,11-12H2,1H3/b17-10+.
What are the key properties of (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 369.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 155522113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).