1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid

C28H38N2O6S — CID 177139329

About 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid

1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid (PubChem CID 177139329) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
• PubChem CID: 177139329
• Molecular Formula: C28H38N2O6S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid
• SMILES: CCCC(C)CC(C)COC.COc1ccc(NC(=O)c2c(OC)ccc3nc(C)sc23)c(C(=O)O)c1
• InChI: InChI=1S/C18H16N2O5S.C10H22O/c1-9-19-13-6-7-14(25-3)15(16(13)26-9)17(21)20-12-5-4-10(24-2)8-11(12)18(22)23;1-5-6-9(2)7-10(3)8-11-4/h4-8H,1-3H3,(H,20,21)(H,22,23);9-10H,5-8H2,1-4H3
• InChIKey: XSQOJCPBYRYJKT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid?

The IUPAC name of 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid (CID 177139329) is 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid.

What is the SMILES notation for 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid?

The canonical SMILES for 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid is CCCC(C)CC(C)COC.COc1ccc(NC(=O)c2c(OC)ccc3nc(C)sc23)c(C(=O)O)c1.

What is the InChIKey of 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid?

The InChIKey is XSQOJCPBYRYJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S.C10H22O/c1-9-19-13-6-7-14(25-3)15(16(13)26-9)17(21)20-12-5-4-10(24-2)8-11(12)18(22)23;1-5-6-9(2)7-10(3)8-11-4/h4-8H,1-3H3,(H,20,21)(H,22,23);9-10H,5-8H2,1-4H3.

What are the key properties of 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid?

1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid has a molecular weight of 530.69 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-2,4-dimethylheptane;5-methoxy-2-[(6-methoxy-2-methyl-1,3-benzothiazole-7-carbonyl)amino]benzoic acid is sourced from PubChem (CID 177139329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).