2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide

C26H22ClN3O3S — CID 15288032

About 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide (PubChem CID 15288032) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide
• PubChem CID: 15288032
• Molecular Formula: C26H22ClN3O3S
• Molecular Weight: 492.00 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide
• SMILES: Cc1c(CC(=O)NO)c2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H22ClN3O3S/c1-16-20(13-25(31)29-32)21-12-19(33-15-26-28-22-4-2-3-5-24(22)34-26)10-11-23(21)30(16)14-17-6-8-18(27)9-7-17/h2-12,32H,13-15H2,1H3,(H,29,31)
• InChIKey: SIJVCRCLWNHKBU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide?

The IUPAC name of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide (CID 15288032) is 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide.

What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide?

The canonical SMILES for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide is Cc1c(CC(=O)NO)c2cc(OCc3nc4ccccc4s3)ccc2n1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide?

The InChIKey is SIJVCRCLWNHKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-16-20(13-25(31)29-32)21-12-19(33-15-26-28-22-4-2-3-5-24(22)34-26)10-11-23(21)30(16)14-17-6-8-18(27)9-7-17/h2-12,32H,13-15H2,1H3,(H,29,31).

What are the key properties of 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide?

2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide has a molecular weight of 492.00 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 15288032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).