trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H19F3N2O3S — CID 11191168

About trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 11191168) has the molecular formula C26H19F3N2O3S and a molecular weight of 496.51 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 11191168
• Molecular Formula: C26H19F3N2O3S
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.11
• IUPAC Name: trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(Nc3nc4c(F)cc(F)cc4s3)c(F)c2)cc1
• InChI: InChI=1S/C26H19F3N2O3S/c27-16-11-20(29)23-22(12-16)35-26(31-23)30-21-9-8-15(10-19(21)28)13-4-6-14(7-5-13)24(32)17-2-1-3-18(17)25(33)34/h4-12,17-18H,1-3H2,(H,30,31)(H,33,34)/t17-,18-/m0/s1
• InChIKey: SHSCHGAXGTWGAP-ROUUACIJSA-N
• XLogP: 6.81
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	6.81
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-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 11191168) is trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(Nc3nc4c(F)cc(F)cc4s3)c(F)c2)cc1.

What is the InChIKey of trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid?

The InChIKey is SHSCHGAXGTWGAP-ROUUACIJSA-N. The full InChI is InChI=1S/C26H19F3N2O3S/c27-16-11-20(29)23-22(12-16)35-26(31-23)30-21-9-8-15(10-19(21)28)13-4-6-14(7-5-13)24(32)17-2-1-3-18(17)25(33)34/h4-12,17-18H,1-3H2,(H,30,31)(H,33,34)/t17-,18-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid?

trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 6.81, 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-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11191168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).