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

C26H23N5O3S2 — CID 23646705

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

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 23646705) has the molecular formula C26H23N5O3S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl]-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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 23646705
• Molecular Formula: C26H23N5O3S2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.12
• IUPAC Name: 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: Cc1cc(C[C@H](Nc2nc3ccccc3s2)c2nc3ccccc3[nH]2)ccc1C1CC(=O)NS1(=O)=O
• InChI: InChI=1S/C26H23N5O3S2/c1-15-12-16(10-11-17(15)23-14-24(32)31-36(23,33)34)13-21(25-27-18-6-2-3-7-19(18)28-25)30-26-29-20-8-4-5-9-22(20)35-26/h2-12,21,23H,13-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-,23?/m0/s1
• InChIKey: LJCMOUXWPZKLJE-BBQAJUCSSA-N
• XLogP: 4.77
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylphenyl]-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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 23646705) is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl]-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-methylphenyl]-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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one is Cc1cc(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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

The InChIKey is LJCMOUXWPZKLJE-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H23N5O3S2/c1-15-12-16(10-11-17(15)23-14-24(32)31-36(23,33)34)13-21(25-27-18-6-2-3-7-19(18)28-25)30-26-29-20-8-4-5-9-22(20)35-26/h2-12,21,23H,13-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one?

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 517.64 g/mol, XLogP of 4.77, 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-methylphenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 23646705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).