2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate

C₂₀H₁₇N₂O₅S₂- — CID 166768092

About 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate

2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate (PubChem CID 166768092) has the molecular formula C₂₀H₁₇N₂O₅S₂- and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate.

Molecular Properties

• Compound Name: 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
• PubChem CID: 166768092
• Molecular Formula: C₂₀H₁₇N₂O₅S₂-
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.06
• IUPAC Name: 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
• SMILES: O=C(O)CC1(C(=O)NCc2nc3c(S(=O)[O-])cccc3s2)Cc2ccccc2C1
• InChI: InChI=1S/C20H18N2O5S2/c23-17(24)10-20(8-12-4-1-2-5-13(12)9-20)19(25)21-11-16-22-18-14(28-16)6-3-7-15(18)29(26)27/h1-7H,8-11H2,(H,21,25)(H,23,24)(H,26,27)/p-1
• InChIKey: FRNVXGHFLMEFNO-UHFFFAOYSA-M
• XLogP: 2.41
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?

The IUPAC name of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate (CID 166768092) is 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate.

What is the SMILES notation for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?

The canonical SMILES for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate is O=C(O)CC1(C(=O)NCc2nc3c(S(=O)[O-])cccc3s2)Cc2ccccc2C1.

What is the InChIKey of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?

The InChIKey is FRNVXGHFLMEFNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18N2O5S2/c23-17(24)10-20(8-12-4-1-2-5-13(12)9-20)19(25)21-11-16-22-18-14(28-16)6-3-7-15(18)29(26)27/h1-7H,8-11H2,(H,21,25)(H,23,24)(H,26,27)/p-1.

What are the key properties of 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate?

2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate has a molecular weight of 429.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate is sourced from PubChem (CID 166768092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166768092 — identifiers, structure, computed properties (public domain)

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