(Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

C30H34F2N2O6S — CID 87680676

About (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (PubChem CID 87680676) has the molecular formula C30H34F2N2O6S and a molecular weight of 588.67 g/mol. Its IUPAC name is (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 87680676
• Molecular Formula: C30H34F2N2O6S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCC(CC)COCCCc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\OC)C(=O)O)c(F)c3)n2)c1OC
• InChI: InChI=1S/C30H34F2N2O6S/c1-5-18(6-2)16-40-12-8-10-19-9-7-11-21(27(19)39-4)25-17-41-30(33-25)34-28(35)20-13-23(31)22(24(32)14-20)15-26(38-3)29(36)37/h7,9,11,13-15,17-18H,5-6,8,10,12,16H2,1-4H3,(H,36,37)(H,33,34,35)/b26-15-
• InChIKey: NILXXYBJTQGUOU-YSMPRRRNSA-N
• XLogP: 6.81
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	6.81
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-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid (CID 87680676) is (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is CCC(CC)COCCCc1cccc(-c2csc(NC(=O)c3cc(F)c(/C=C(\OC)C(=O)O)c(F)c3)n2)c1OC.

What is the InChIKey of (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is NILXXYBJTQGUOU-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H34F2N2O6S/c1-5-18(6-2)16-40-12-8-10-19-9-7-11-21(27(19)39-4)25-17-41-30(33-25)34-28(35)20-13-23(31)22(24(32)14-20)15-26(38-3)29(36)37/h7,9,11,13-15,17-18H,5-6,8,10,12,16H2,1-4H3,(H,36,37)(H,33,34,35)/b26-15-.

What are the key properties of (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid?

(Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 588.67 g/mol, XLogP of 6.81, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[[4-[3-[3-(2-ethylbutoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 87680676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).