3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C63H57Cl2F3N8O9S2 — CID 87417272

About 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 87417272) has the molecular formula C63H57Cl2F3N8O9S2 and a molecular weight of 1262.23 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 87417272
• Molecular Formula: C63H57Cl2F3N8O9S2
• Molecular Weight: 1262.23 g/mol
• Exact Mass: 1260.30
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C32H29F3N4O5S.C31H28Cl2N4O4S/c33-32(34,35)44-24-14-15-26-25(18-24)37-31(45-26)39-30(43)38-28(21-8-6-20(7-9-21)19-4-2-1-3-5-19)22-10-12-23(13-11-22)29(42)36-17-16-27(40)41;32-23-16-24(33)28-25(17-23)35-31(42-28)37-30(41)36-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)29(40)34-15-14-26(38)39/h4,6-15,18,28H,1-3,5,16-17H2,(H,36,42)(H,40,41)(H2,37,38,39,43);4,6-13,16-17,27H,1-3,5,14-15H2,(H,34,40)(H,38,39)(H2,35,36,37,41)
• InChIKey: NSHFBAQYLQJPOH-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 250.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.23
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 87417272) is 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3cc(Cl)cc(Cl)c3s2)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2nc3cc(OC(F)(F)F)ccc3s2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is NSHFBAQYLQJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O5S.C31H28Cl2N4O4S/c33-32(34,35)44-24-14-15-26-25(18-24)37-31(45-26)39-30(43)38-28(21-8-6-20(7-9-21)19-4-2-1-3-5-19)22-10-12-23(13-11-22)29(42)36-17-16-27(40)41;32-23-16-24(33)28-25(17-23)35-31(42-28)37-30(41)36-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)29(40)34-15-14-26(38)39/h4,6-15,18,28H,1-3,5,16-17H2,(H,36,42)(H,40,41)(H2,37,38,39,43);4,6-13,16-17,27H,1-3,5,14-15H2,(H,34,40)(H,38,39)(H2,35,36,37,41).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 1262.23 g/mol, XLogP of 14.94, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87417272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).