3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid

C28H25ClF2N3O3PS — CID 142846146

About 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 142846146) has the molecular formula C28H25ClF2N3O3PS and a molecular weight of 588.02 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 142846146
• Molecular Formula: C28H25ClF2N3O3PS
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.10
• IUPAC Name: 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)P)cc2)c2nc(C3=CC=C(Cl)CC=C3)cs2)cc1
• InChI: InChI=1S/C28H25ClF2N3O3PS/c29-22-3-1-2-19(8-11-22)24-17-39-27(33-24)34(23-12-9-21(10-13-23)28(30,31)38)16-18-4-6-20(7-5-18)26(37)32-15-14-25(35)36/h1-2,4-13,17H,3,14-16,38H2,(H,32,37)(H,35,36)
• InChIKey: KMLORZKHGBNJHD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.02
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 142846146) is 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2ccc(C(F)(F)P)cc2)c2nc(C3=CC=C(Cl)CC=C3)cs2)cc1.

What is the InChIKey of 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is KMLORZKHGBNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N3O3PS/c29-22-3-1-2-19(8-11-22)24-17-39-27(33-24)34(23-12-9-21(10-13-23)28(30,31)38)16-18-4-6-20(7-5-18)26(37)32-15-14-25(35)36/h1-2,4-13,17H,3,14-16,38H2,(H,32,37)(H,35,36).

What are the key properties of 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 588.02 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[4-(4-chlorocyclohepta-1,3,6-trien-1-yl)-1,3-thiazol-2-yl]-4-[difluoro(phosphanyl)methyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142846146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).