4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

C23H17BrN6O2S2 — CID 17317285

About 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide

4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 17317285) has the molecular formula C23H17BrN6O2S2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
• PubChem CID: 17317285
• Molecular Formula: C23H17BrN6O2S2
• Molecular Weight: 553.47 g/mol
• Exact Mass: 552.00
• IUPAC Name: 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
• SMILES: COc1c(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc2ccccc2c1Br
• InChI: InChI=1S/C23H17BrN6O2S2/c1-12-27-28-23-30(12)29-21(34-23)13-7-9-15(10-8-13)25-22(33)26-20(31)17-11-14-5-3-4-6-16(14)18(24)19(17)32-2/h3-11H,1-2H3,(H2,25,26,31,33)
• InChIKey: PNMZUJBXXVUUHQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 93.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?

The IUPAC name of 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 17317285) is 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide.

What is the SMILES notation for 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?

The canonical SMILES for 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)cc2ccccc2c1Br.

What is the InChIKey of 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?

The InChIKey is PNMZUJBXXVUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6O2S2/c1-12-27-28-23-30(12)29-21(34-23)13-7-9-15(10-8-13)25-22(33)26-20(31)17-11-14-5-3-4-6-16(14)18(24)19(17)32-2/h3-11H,1-2H3,(H2,25,26,31,33).

What are the key properties of 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide?

4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 553.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 17317285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).