(Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C28H29F3N2O6S — CID 142680674

About (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 142680674) has the molecular formula C28H29F3N2O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 142680674
• Molecular Formula: C28H29F3N2O6S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.17
• IUPAC Name: (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCCCCC(OC)c1cccc(-c2nc(NC(=O)c3cc(F)c(/C=C(\OC)C(=O)O)c(F)c3)sc2OC)c1F
• InChI: InChI=1S/C28H29F3N2O6S/c1-5-6-7-11-21(37-2)16-9-8-10-17(23(16)31)24-27(39-4)40-28(32-24)33-25(34)15-12-19(29)18(20(30)13-15)14-22(38-3)26(35)36/h8-10,12-14,21H,5-7,11H2,1-4H3,(H,35,36)(H,32,33,34)/b22-14-
• InChIKey: CFLCQZXYEUPKPP-HMAPJEAMSA-N
• XLogP: 6.83
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 142680674) is (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CCCCCC(OC)c1cccc(-c2nc(NC(=O)c3cc(F)c(/C=C(\OC)C(=O)O)c(F)c3)sc2OC)c1F.

What is the InChIKey of (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is CFLCQZXYEUPKPP-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H29F3N2O6S/c1-5-6-7-11-21(37-2)16-9-8-10-17(23(16)31)24-27(39-4)40-28(32-24)33-25(34)15-12-19(29)18(20(30)13-15)14-22(38-3)26(35)36/h8-10,12-14,21H,5-7,11H2,1-4H3,(H,35,36)(H,32,33,34)/b22-14-.

What are the key properties of (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

(Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 578.61 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 142680674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).