3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C27H28Cl2N2O5S — CID 91034118

About 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 91034118) has the molecular formula C27H28Cl2N2O5S and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 91034118
• Molecular Formula: C27H28Cl2N2O5S
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.11
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1c(OCCCC(C)C)cccc1-c1csc(NC(=O)c2cc(Cl)c(C=C(C)C(=O)O)c(Cl)c2)n1
• InChI: InChI=1S/C27H28Cl2N2O5S/c1-15(2)7-6-10-36-23-9-5-8-18(24(23)35-4)22-14-37-27(30-22)31-25(32)17-12-20(28)19(21(29)13-17)11-16(3)26(33)34/h5,8-9,11-15H,6-7,10H2,1-4H3,(H,33,34)(H,30,31,32)
• InChIKey: GUBSCILPUPJZKV-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 91034118) is 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1c(OCCCC(C)C)cccc1-c1csc(NC(=O)c2cc(Cl)c(C=C(C)C(=O)O)c(Cl)c2)n1.

What is the InChIKey of 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is GUBSCILPUPJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S/c1-15(2)7-6-10-36-23-9-5-8-18(24(23)35-4)22-14-37-27(30-22)31-25(32)17-12-20(28)19(21(29)13-17)11-16(3)26(33)34/h5,8-9,11-15H,6-7,10H2,1-4H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 563.50 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 91034118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).