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

C25H20FN5O3S2 — CID 16659198

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

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 16659198) has the molecular formula C25H20FN5O3S2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-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-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• PubChem CID: 16659198
• Molecular Formula: C25H20FN5O3S2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.10
• IUPAC Name: 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one
• SMILES: O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1
• InChI: InChI=1S/C25H20FN5O3S2/c26-16-11-14(9-10-15(16)22-13-23(32)31-36(22,33)34)12-20(24-27-17-5-1-2-6-18(17)28-24)30-25-29-19-7-3-4-8-21(19)35-25/h1-11,20,22H,12-13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22?/m0/s1
• InChIKey: WPUFGGKRENZYJA-AIBWNMTMSA-N
• XLogP: 4.60
• 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	521.60
LogP ≤ 5	4.60
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-fluorophenyl]-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-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one (CID 16659198) is 5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one is O=C1CC(c2ccc(C[C@H](Nc3nc4ccccc4s3)c3nc4ccccc4[nH]3)cc2F)S(=O)(=O)N1.

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

The InChIKey is WPUFGGKRENZYJA-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H20FN5O3S2/c26-16-11-14(9-10-15(16)22-13-23(32)31-36(22,33)34)12-20(24-27-17-5-1-2-6-18(17)28-24)30-25-29-19-7-3-4-8-21(19)35-25/h1-11,20,22H,12-13H2,(H,27,28)(H,29,30)(H,31,32)/t20-,22?/m0/s1.

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

5-[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]-2-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 521.60 g/mol, XLogP of 4.60, 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-fluorophenyl]-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 16659198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).