ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate

C17H18N4O3S — CID 9448089

About ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate

ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (PubChem CID 9448089) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
• PubChem CID: 9448089
• Molecular Formula: C17H18N4O3S
• Molecular Weight: 358.42 g/mol
• Exact Mass: 358.11
• IUPAC Name: ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
• SMILES: CCOC(=O)/C(=C\c1cccc(OC)c1)C1=Nn2c(C)nnc2SC1
• InChI: InChI=1S/C17H18N4O3S/c1-4-24-16(22)14(9-12-6-5-7-13(8-12)23-3)15-10-25-17-19-18-11(2)21(17)20-15/h5-9H,4,10H2,1-3H3/b14-9-
• InChIKey: GYSSIPYSHPCHGB-ZROIWOOFSA-N
• XLogP: 2.55
• TPSA: 78.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?

The IUPAC name of ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate (CID 9448089) is ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?

The canonical SMILES for ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is CCOC(=O)/C(=C\c1cccc(OC)c1)C1=Nn2c(C)nnc2SC1.

What is the InChIKey of ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?

The InChIKey is GYSSIPYSHPCHGB-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-4-24-16(22)14(9-12-6-5-7-13(8-12)23-3)15-10-25-17-19-18-11(2)21(17)20-15/h5-9H,4,10H2,1-3H3/b14-9-.

What are the key properties of ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate?

ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate has a molecular weight of 358.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-(3-methoxyphenyl)-2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate is sourced from PubChem (CID 9448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).