2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

C25H20N6O7S — CID 91095120

About 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid

2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 91095120) has the molecular formula C25H20N6O7S and a molecular weight of 548.54 g/mol. Its IUPAC name is 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 91095120
• Molecular Formula: C25H20N6O7S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• SMILES: Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3noc(=S)n23)ccc1C(=O)O
• InChI: InChI=1S/C25H20N6O7S/c1-12-6-13(2-4-15(12)23(35)36)9-27-22(34)18-8-17(29-24-30-38-25(39)31(18)24)21(33)26-10-14-3-5-19-16(7-14)28-20(32)11-37-19/h2-8H,9-11H2,1H3,(H,26,33)(H,27,34)(H,28,32)(H,35,36)
• InChIKey: KDNKDFXQIFMWPI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 177.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (CID 91095120) is 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3noc(=S)n23)ccc1C(=O)O.

What is the InChIKey of 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

The InChIKey is KDNKDFXQIFMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O7S/c1-12-6-13(2-4-15(12)23(35)36)9-27-22(34)18-8-17(29-24-30-38-25(39)31(18)24)21(33)26-10-14-3-5-19-16(7-14)28-20(32)11-37-19/h2-8H,9-11H2,1H3,(H,26,33)(H,27,34)(H,28,32)(H,35,36).

What are the key properties of 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid?

2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 548.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91095120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).