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

C24H16F2N2O3S — CID 11712080

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

trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid (PubChem CID 11712080) has the molecular formula C24H16F2N2O3S and a molecular weight of 450.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
• PubChem CID: 11712080
• Molecular Formula: C24H16F2N2O3S
• Molecular Weight: 450.47 g/mol
• Exact Mass: 450.08
• IUPAC Name: trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4cc(F)cc(F)c4s3)cc2)cc1
• InChI: InChI=1S/C24H16F2N2O3S/c25-15-9-19(26)22-20(10-15)28-24(32-22)27-16-7-5-13(6-8-16)12-1-3-14(4-2-12)21(29)17-11-18(17)23(30)31/h1-10,17-18H,11H2,(H,27,28)(H,30,31)/t17-,18-/m1/s1
• InChIKey: GVIVCRISHRFJKX-QZTJIDSGSA-N
• XLogP: 5.89
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.47
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid (CID 11712080) is trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is GVIVCRISHRFJKX-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H16F2N2O3S/c25-15-9-19(26)22-20(10-15)28-24(32-22)27-16-7-5-13(6-8-16)12-1-3-14(4-2-12)21(29)17-11-18(17)23(30)31/h1-10,17-18H,11H2,(H,27,28)(H,30,31)/t17-,18-/m1/s1.

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

trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[4-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11712080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).