1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione

C37H21N5O4S2 — CID 141151191

About 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione

1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione (PubChem CID 141151191) has the molecular formula C37H21N5O4S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione.

Molecular Properties

• Compound Name: 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione
• PubChem CID: 141151191
• Molecular Formula: C37H21N5O4S2
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.10
• IUPAC Name: 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione
• SMILES: O=C1C(=O)C2(c3nc4ccccc4s3)C(=CC(O)=C(c3cc4ccccc4[nH]3)C2c2nc3ccccc3o2)N1c1nsc2ccccc12
• InChI: InChI=1S/C37H21N5O4S2/c43-25-18-29-37(36-40-23-13-5-8-16-28(23)47-36,32(44)35(45)42(29)33-20-10-2-7-15-27(20)48-41-33)31(34-39-22-12-4-6-14-26(22)46-34)30(25)24-17-19-9-1-3-11-21(19)38-24/h1-18,31,38,43H
• InChIKey: SNWMVAPVQYEYHZ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 125.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione?

The IUPAC name of 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione (CID 141151191) is 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione.

What is the SMILES notation for 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione?

The canonical SMILES for 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione is O=C1C(=O)C2(c3nc4ccccc4s3)C(=CC(O)=C(c3cc4ccccc4[nH]3)C2c2nc3ccccc3o2)N1c1nsc2ccccc12.

What is the InChIKey of 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione?

The InChIKey is SNWMVAPVQYEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O4S2/c43-25-18-29-37(36-40-23-13-5-8-16-28(23)47-36,32(44)35(45)42(29)33-20-10-2-7-15-27(20)48-41-33)31(34-39-22-12-4-6-14-26(22)46-34)30(25)24-17-19-9-1-3-11-21(19)38-24/h1-18,31,38,43H.

What are the key properties of 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione?

1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione has a molecular weight of 663.74 g/mol, XLogP of 8.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2-benzothiazol-3-yl)-3a-(1,3-benzothiazol-2-yl)-4-(1,3-benzoxazol-2-yl)-6-hydroxy-5-(1H-indol-2-yl)-4H-indole-2,3-dione is sourced from PubChem (CID 141151191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).