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

C48H38N14O12S2 — CID 161317331

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

4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 161317331) has the molecular formula C48H38N14O12S2 and a molecular weight of 1067.05 g/mol. Its IUPAC name is 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 161317331
• Molecular Formula: C48H38N14O12S2
• Molecular Weight: 1067.05 g/mol
• Exact Mass: 1066.22
• IUPAC Name: 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4c(=S)[nH]nc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=S)n34)cc2N1
• InChI: InChI=1S/2C24H19N7O6S/c32-19-11-37-18-6-3-13(7-15(18)27-19)10-25-20(33)16-8-17(31-23(28-16)29-30-24(31)38)21(34)26-9-12-1-4-14(5-2-12)22(35)36;32-19-11-37-18-6-3-13(7-15(18)27-19)10-26-21(34)17-8-16(28-23-29-30-24(38)31(17)23)20(33)25-9-12-1-4-14(5-2-12)22(35)36/h2*1-8H,9-11H2,(H,25,33)(H,26,34)(H,27,32)(H,30,38)(H,35,36)
• InChIKey: VJRCCUWBHZEWON-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 359.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.05
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid (CID 161317331) is 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)n4c(=S)[nH]nc4n3)cc2N1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nc4n[nH]c(=S)n34)cc2N1.

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

The InChIKey is VJRCCUWBHZEWON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N7O6S/c32-19-11-37-18-6-3-13(7-15(18)27-19)10-25-20(33)16-8-17(31-23(28-16)29-30-24(31)38)21(34)26-9-12-1-4-14(5-2-12)22(35)36;32-19-11-37-18-6-3-13(7-15(18)27-19)10-26-21(34)17-8-16(28-23-29-30-24(38)31(17)23)20(33)25-9-12-1-4-14(5-2-12)22(35)36/h2*1-8H,9-11H2,(H,25,33)(H,26,34)(H,27,32)(H,30,38)(H,35,36).

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

4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 1067.05 g/mol, XLogP of 3.35, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;4-[[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 161317331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).