trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H20F2N2O3S — CID 87286584

About trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 87286584) has the molecular formula C26H20F2N2O3S and a molecular weight of 478.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 87286584
• Molecular Formula: C26H20F2N2O3S
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.12
• IUPAC Name: trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)cc(F)c4s3)cc2)cc1
• InChI: InChI=1S/C26H20F2N2O3S/c27-17-12-21(28)24-22(13-17)30-26(34-24)29-18-10-8-15(9-11-18)14-4-6-16(7-5-14)23(31)19-2-1-3-20(19)25(32)33/h4-13,19-20H,1-3H2,(H,29,30)(H,32,33)/t19-,20-/m0/s1
• InChIKey: IKJTYZKQVKNTNB-PMACEKPBSA-N
• XLogP: 6.67
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 87286584) is trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)cc(F)c4s3)cc2)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The InChIKey is IKJTYZKQVKNTNB-PMACEKPBSA-N. The full InChI is InChI=1S/C26H20F2N2O3S/c27-17-12-21(28)24-22(13-17)30-26(34-24)29-18-10-8-15(9-11-18)14-4-6-16(7-5-14)23(31)19-2-1-3-20(19)25(32)33/h4-13,19-20H,1-3H2,(H,29,30)(H,32,33)/t19-,20-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87286584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).