2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid

C38H31N9O19S3 — CID 167540574

About 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid

2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 167540574) has the molecular formula C38H31N9O19S3 and a molecular weight of 1013.91 g/mol. Its IUPAC name is 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 167540574
• Molecular Formula: C38H31N9O19S3
• Molecular Weight: 1013.91 g/mol
• Exact Mass: 1013.09
• IUPAC Name: 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
• SMILES: CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O
• InChI: InChI=1S/C16H15N3O10S.C12H9N3O5S.C10H7N3O4S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23);2-6H,1H3,(H,13,14,17);1-5,14H,(H,11,12,15)
• InChIKey: BDDKFYAADSVZMS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 418.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.91
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (CID 167540574) is 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O.

What is the InChIKey of 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is BDDKFYAADSVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O10S.C12H9N3O5S.C10H7N3O4S/c20-9-10(21)12(14(24)25)29-15(11(9)22)28-7-4-2-1-3-6(7)13(23)18-16-17-5-8(30-16)19(26)27;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19;14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17/h1-5,9-12,15,20-22H,(H,24,25)(H,17,18,23);2-6H,1H3,(H,13,14,17);1-5,14H,(H,11,12,15).

What are the key properties of 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?

2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1013.91 g/mol, XLogP of 3.81, 13 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 167540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).