5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one

C26H20N6O3S2 — CID 58746735

About 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 58746735) has the molecular formula C26H20N6O3S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 58746735
• Molecular Formula: C26H20N6O3S2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.10
• IUPAC Name: 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: [C-]#[N+]c1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
• InChI: InChI=1S/C26H20N6O3S2/c1-27-20-12-15(10-11-16(20)23-14-24(33)32-37(23,34)35)13-21(25-28-17-6-2-3-7-18(17)29-25)31-26-30-19-8-4-5-9-22(19)36-26/h2-12,21,23H,13-14H2,(H,28,29)(H,30,31)(H,32,33)/t21-,23?/m0/s1
• InChIKey: IRRCJLNKPCAROF-BBQAJUCSSA-N
• XLogP: 5.01
• TPSA: 121.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The IUPAC name of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 58746735) is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one.

What is the SMILES notation for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The canonical SMILES for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one is [C-]#[N+]c1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O.

What is the InChIKey of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The InChIKey is IRRCJLNKPCAROF-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H20N6O3S2/c1-27-20-12-15(10-11-16(20)23-14-24(33)32-37(23,34)35)13-21(25-28-17-6-2-3-7-18(17)29-25)31-26-30-19-8-4-5-9-22(19)36-26/h2-12,21,23H,13-14H2,(H,28,29)(H,30,31)(H,32,33)/t21-,23?/m0/s1.

What are the key properties of 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 528.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-isocyanophenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 58746735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).