3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

C33H29BrF3N3O4S — CID 20742359

About 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742359) has the molecular formula C33H29BrF3N3O4S and a molecular weight of 700.58 g/mol. Its IUPAC name is 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742359
• Molecular Formula: C33H29BrF3N3O4S
• Molecular Weight: 700.58 g/mol
• Exact Mass: 699.10
• IUPAC Name: 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(C(F)(F)F)c(Br)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C33H29BrF3N3O4S/c34-26-18-28-27(17-25(26)33(35,36)37)39-32(45-28)40-31(44)24(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(43)38-15-14-29(41)42/h4,6-13,17-18,24H,1-3,5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44)
• InChIKey: ALVJOSIGXITAMH-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.58
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742359) is 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2nc3cc(C(F)(F)F)c(Br)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is ALVJOSIGXITAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrF3N3O4S/c34-26-18-28-27(17-25(26)33(35,36)37)39-32(45-28)40-31(44)24(22-12-10-21(11-13-22)20-4-2-1-3-5-20)16-19-6-8-23(9-7-19)30(43)38-15-14-29(41)42/h4,6-13,17-18,24H,1-3,5,14-16H2,(H,38,43)(H,41,42)(H,39,40,44).

What are the key properties of 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 700.58 g/mol, XLogP of 8.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).