3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C32H29F3N4O4S2 — CID 10233312

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10233312) has the molecular formula C32H29F3N4O4S2 and a molecular weight of 654.74 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 10233312
• Molecular Formula: C32H29F3N4O4S2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.16
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3ccc(SC(F)(F)F)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C32H29F3N4O4S2/c33-32(34,35)45-25-14-15-26-27(18-25)44-30(37-26)38-31(43)39(24-12-10-22(11-13-24)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(42)36-17-16-28(40)41/h4,6-15,18H,1-3,5,16-17,19H2,(H,36,42)(H,40,41)(H,37,38,43)
• InChIKey: UJIIGLFWZHDJTM-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 10233312) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2nc3ccc(SC(F)(F)F)cc3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is UJIIGLFWZHDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O4S2/c33-32(34,35)45-25-14-15-26-27(18-25)44-30(37-26)38-31(43)39(24-12-10-22(11-13-24)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(42)36-17-16-28(40)41/h4,6-15,18H,1-3,5,16-17,19H2,(H,36,42)(H,40,41)(H,37,38,43).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 654.74 g/mol, XLogP of 8.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10233312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).