3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane

C30H29BrF3N3O3S — CID 142846064

About 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane

3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane (PubChem CID 142846064) has the molecular formula C30H29BrF3N3O3S and a molecular weight of 648.55 g/mol. Its IUPAC name is 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane
• PubChem CID: 142846064
• Molecular Formula: C30H29BrF3N3O3S
• Molecular Weight: 648.55 g/mol
• Exact Mass: 647.11
• IUPAC Name: 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.CC1=CC=C(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cs2)C=CC1
• InChI: InChI=1S/C28H26BrN3O3S.C2H3F3/c1-19-3-2-4-24(14-5-19)32(28-31-25(18-36-28)21-10-12-23(29)13-11-21)17-20-6-8-22(9-7-20)27(35)30-16-15-26(33)34;1-2(3,4)5/h2,4-14,18H,3,15-17H2,1H3,(H,30,35)(H,33,34);1H3
• InChIKey: IXEJMFHXLBTIAO-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.55
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane?

The IUPAC name of 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane (CID 142846064) is 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane.

What is the SMILES notation for 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane?

The canonical SMILES for 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane is CC(F)(F)F.CC1=CC=C(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc(Br)cc3)cs2)C=CC1.

What is the InChIKey of 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane?

The InChIKey is IXEJMFHXLBTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3S.C2H3F3/c1-19-3-2-4-24(14-5-19)32(28-31-25(18-36-28)21-10-12-23(29)13-11-21)17-20-6-8-22(9-7-20)27(35)30-16-15-26(33)34;1-2(3,4)5/h2,4-14,18H,3,15-17H2,1H3,(H,30,35)(H,33,34);1H3.

What are the key properties of 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane?

3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane has a molecular weight of 648.55 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-(4-methylcyclohepta-1,3,6-trien-1-yl)amino]methyl]benzoyl]amino]propanoic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 142846064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).