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

C19H15Cl2N3O2S — CID 155514121

IUPAC(7E)-7-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c(=O)n3C2)cc1
InChIInChI=1S/C19H15Cl2N3O2S/c1-26-15-6-4-14(5-7-15)23-10-22-19-24(11-23)18(25)17(27-19)8-12-2-3-13(20)9-16(12)21/h2-9H,10-11H2,1H3/b17-8+
InChIKeyNKDDHVFVZIMYLI-CAOOACKPSA-N
MW420.32 g/mol
LogP3.11
Rot. Bonds3

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

(7E)-7-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 155514121) has the molecular formula C19H15Cl2N3O2S and a molecular weight of 420.32 g/mol. Its IUPAC name is (7E)-7-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID155514121
Molecular FormulaC19H15Cl2N3O2S
Molecular Weight420.32 g/mol
Exact Mass419.03
IUPAC Name(7E)-7-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c(=O)n3C2)cc1
InChIInChI=1S/C19H15Cl2N3O2S/c1-26-15-6-4-14(5-7-15)23-10-22-19-24(11-23)18(25)17(27-19)8-12-2-3-13(20)9-16(12)21/h2-9H,10-11H2,1H3/b17-8+
InChIKeyNKDDHVFVZIMYLI-CAOOACKPSA-N
XLogP3.11
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 53.11
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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 155514121) is (7E)-7-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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(Cl)cc4Cl)c(=O)n3C2)cc1.
What is the InChIKey of (7E)-7-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is NKDDHVFVZIMYLI-CAOOACKPSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S/c1-26-15-6-4-14(5-7-15)23-10-22-19-24(11-23)18(25)17(27-19)8-12-2-3-13(20)9-16(12)21/h2-9H,10-11H2,1H3/b17-8+.
What are the key properties of (7E)-7-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
(7E)-7-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 420.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(2,4-dichlorophenyl)methylidene]-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 155514121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).