(Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

C29H31Cl2FN2O6S — CID 87678004

About (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 87678004) has the molecular formula C29H31Cl2FN2O6S and a molecular weight of 625.55 g/mol. Its IUPAC name is (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 87678004
• Molecular Formula: C29H31Cl2FN2O6S
• Molecular Weight: 625.55 g/mol
• Exact Mass: 624.13
• IUPAC Name: (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• SMILES: CO/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(CCOCC(C)(C)C)OC)c3F)cs2)cc1Cl)C(=O)O
• InChI: InChI=1S/C29H31Cl2FN2O6S/c1-29(2,3)15-40-10-9-23(38-4)18-8-6-7-17(25(18)32)22-14-41-28(33-22)34-26(35)16-11-20(30)19(21(31)12-16)13-24(39-5)27(36)37/h6-8,11-14,23H,9-10,15H2,1-5H3,(H,36,37)(H,33,34,35)/b24-13-
• InChIKey: QUPLIXJYNMCTGG-CFRMEGHHSA-N
• XLogP: 7.72
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	7.72
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-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 87678004) is (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is CO/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(CCOCC(C)(C)C)OC)c3F)cs2)cc1Cl)C(=O)O.

What is the InChIKey of (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is QUPLIXJYNMCTGG-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O6S/c1-29(2,3)15-40-10-9-23(38-4)18-8-6-7-17(25(18)32)22-14-41-28(33-22)34-26(35)16-11-20(30)19(21(31)12-16)13-24(39-5)27(36)37/h6-8,11-14,23H,9-10,15H2,1-5H3,(H,36,37)(H,33,34,35)/b24-13-.

What are the key properties of (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

(Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 625.55 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 87678004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).