1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione

C24H22F3N5O5S — CID 58397809

About 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione

1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (PubChem CID 58397809) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
• PubChem CID: 58397809
• Molecular Formula: C24H22F3N5O5S
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.13
• IUPAC Name: 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3C[C@H](O)[C@@H](O)C3)ccc21
• InChI: InChI=1S/C24H22F3N5O5S/c1-31-16-5-2-12(17(33)6-7-21(36)32-10-18(34)19(35)11-32)8-15(16)28-22(31)30-23-29-14-4-3-13(9-20(14)38-23)37-24(25,26)27/h2-5,8-9,18-19,34-35H,6-7,10-11H2,1H3,(H,28,29,30)/t18-,19-/m0/s1
• InChIKey: CMXHAUFQAHYEFF-OALUTQOASA-N
• XLogP: 3.35
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?

The IUPAC name of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione (CID 58397809) is 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione.

What is the SMILES notation for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?

The canonical SMILES for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCC(=O)N3C[C@H](O)[C@@H](O)C3)ccc21.

What is the InChIKey of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?

The InChIKey is CMXHAUFQAHYEFF-OALUTQOASA-N. The full InChI is InChI=1S/C24H22F3N5O5S/c1-31-16-5-2-12(17(33)6-7-21(36)32-10-18(34)19(35)11-32)8-15(16)28-22(31)30-23-29-14-4-3-13(9-20(14)38-23)37-24(25,26)27/h2-5,8-9,18-19,34-35H,6-7,10-11H2,1H3,(H,28,29,30)/t18-,19-/m0/s1.

What are the key properties of 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione?

1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione has a molecular weight of 549.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butane-1,4-dione is sourced from PubChem (CID 58397809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).