trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate

C27H23FN2O3S — CID 11984509

About trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate (PubChem CID 11984509) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate
• PubChem CID: 11984509
• Molecular Formula: C27H23FN2O3S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.14
• IUPAC Name: trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)ccc4s3)cc2)cc1
• InChI: InChI=1S/C27H23FN2O3S/c1-33-26(32)22-4-2-3-21(22)25(31)18-7-5-16(6-8-18)17-9-12-20(13-10-17)29-27-30-23-15-19(28)11-14-24(23)34-27/h5-15,21-22H,2-4H2,1H3,(H,29,30)/t21-,22-/m1/s1
• InChIKey: AAIQJKAEMGCJLQ-FGZHOGPDSA-N
• XLogP: 6.62
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate (CID 11984509) is trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)ccc4s3)cc2)cc1.

What is the InChIKey of trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate?

The InChIKey is AAIQJKAEMGCJLQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c1-33-26(32)22-4-2-3-21(22)25(31)18-7-5-16(6-8-18)17-9-12-20(13-10-17)29-27-30-23-15-19(28)11-14-24(23)34-27/h5-15,21-22H,2-4H2,1H3,(H,29,30)/t21-,22-/m1/s1.

What are the key properties of trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate?

trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11984509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).