tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C21H20IN3O3S — CID 58454721

About tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58454721) has the molecular formula C21H20IN3O3S and a molecular weight of 521.38 g/mol. Its IUPAC name is tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 58454721
• Molecular Formula: C21H20IN3O3S
• Molecular Weight: 521.38 g/mol
• Exact Mass: 521.03
• IUPAC Name: tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nc4ccc(I)cc4s3)ccc21
• InChI: InChI=1S/C21H20IN3O3S/c1-21(2,3)28-20(27)25-9-8-12-10-13(4-7-16(12)25)18(26)24-19-23-15-6-5-14(22)11-17(15)29-19/h4-7,10-11H,8-9H2,1-3H3,(H,23,24,26)
• InChIKey: CZNWSWULPPJHRF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 58454721) is tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C(=O)Nc3nc4ccc(I)cc4s3)ccc21.

What is the InChIKey of tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is CZNWSWULPPJHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O3S/c1-21(2,3)28-20(27)25-9-8-12-10-13(4-7-16(12)25)18(26)24-19-23-15-6-5-14(22)11-17(15)29-19/h4-7,10-11H,8-9H2,1-3H3,(H,23,24,26).

What are the key properties of tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 521.38 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(6-iodo-1,3-benzothiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58454721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).