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

C41H40N6O13S3 — CID 165105910

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

2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 165105910) has the molecular formula C41H40N6O13S3 and a molecular weight of 921.00 g/mol. Its IUPAC name is 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 165105910
• Molecular Formula: C41H40N6O13S3
• Molecular Weight: 921.00 g/mol
• Exact Mass: 920.18
• IUPAC Name: 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
• SMILES: CC(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.Cc1cnc(NC(=O)c2ccccc2O)s1.Cc1cnc(NC(=O)c2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)s1
• InChI: InChI=1S/C17H18N2O8S.C13H12N2O3S.C11H10N2O2S/c1-7-6-18-17(28-7)19-14(23)8-4-2-3-5-9(8)26-16-12(22)10(20)11(21)13(27-16)15(24)25;1-8-7-14-13(19-8)15-12(17)10-5-3-4-6-11(10)18-9(2)16;1-7-6-12-11(16-7)13-10(15)8-4-2-3-5-9(8)14/h2-6,10-13,16,20-22H,1H3,(H,24,25)(H,18,19,23);3-7H,1-2H3,(H,14,15,17);2-6,14H,1H3,(H,12,13,15)
• InChIKey: ZCTORXNFZMGXHI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 288.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	921.00
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (CID 165105910) is 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.

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

The canonical SMILES for 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is CC(=O)Oc1ccccc1C(=O)Nc1ncc(C)s1.Cc1cnc(NC(=O)c2ccccc2O)s1.Cc1cnc(NC(=O)c2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)s1.

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

The InChIKey is ZCTORXNFZMGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S.C13H12N2O3S.C11H10N2O2S/c1-7-6-18-17(28-7)19-14(23)8-4-2-3-5-9(8)26-16-12(22)10(20)11(21)13(27-16)15(24)25;1-8-7-14-13(19-8)15-12(17)10-5-3-4-6-11(10)18-9(2)16;1-7-6-12-11(16-7)13-10(15)8-4-2-3-5-9(8)14/h2-6,10-13,16,20-22H,1H3,(H,24,25)(H,18,19,23);3-7H,1-2H3,(H,14,15,17);2-6,14H,1H3,(H,12,13,15).

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

2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 921.00 g/mol, XLogP of 5.01, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 165105910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).