(7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C20H15N5O4S — CID 1422544

About (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

(7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1422544) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• PubChem CID: 1422544
• Molecular Formula: C20H15N5O4S
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.08
• IUPAC Name: (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
• SMILES: Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc([N+](=O)[O-])c1)CN=3)C(=O)N2
• InChI: InChI=1S/C20H15N5O4S/c1-11-5-6-15-14(7-11)16(18(26)22-15)17-19(27)24-10-23(9-21-20(24)30-17)12-3-2-4-13(8-12)25(28)29/h2-8H,9-10H2,1H3,(H,22,26)/b17-16-
• InChIKey: CQSRYXWDNJHDST-MSUUIHNZSA-N
• XLogP: 1.33
• TPSA: 109.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The IUPAC name of (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1422544) is (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The canonical SMILES for (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is Cc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc([N+](=O)[O-])c1)CN=3)C(=O)N2.

What is the InChIKey of (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

The InChIKey is CQSRYXWDNJHDST-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H15N5O4S/c1-11-5-6-15-14(7-11)16(18(26)22-15)17-19(27)24-10-23(9-21-20(24)30-17)12-3-2-4-13(8-12)25(28)29/h2-8H,9-10H2,1H3,(H,22,26)/b17-16-.

What are the key properties of (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?

(7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 421.44 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-(3-nitrophenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1422544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).