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

C27H27Cl2FN2O5S — CID 23119138

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

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 23119138) has the molecular formula C27H27Cl2FN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 23119138
• Molecular Formula: C27H27Cl2FN2O5S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.10
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-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(COCCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O
• InChI: InChI=1S/C27H27Cl2FN2O5S/c1-27(2,3)8-9-37-13-15-6-5-7-17(23(15)30)21-14-38-26(31-21)32-24(33)16-10-19(28)18(20(29)11-16)12-22(36-4)25(34)35/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,34,35)(H,31,32,33)/b22-12+
• InChIKey: JCVGWYZFEIHBKJ-WSDLNYQXSA-N
• XLogP: 7.53
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid (CID 23119138) is (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-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(COCCC(C)(C)C)c3F)cs2)cc1Cl)C(=O)O.

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

The InChIKey is JCVGWYZFEIHBKJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O5S/c1-27(2,3)8-9-37-13-15-6-5-7-17(23(15)30)21-14-38-26(31-21)32-24(33)16-10-19(28)18(20(29)11-16)12-22(36-4)25(34)35/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,34,35)(H,31,32,33)/b22-12+.

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

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 581.49 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutoxymethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 23119138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).