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

C31H34Cl2N2O5S — CID 91490054

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

3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 91490054) has the molecular formula C31H34Cl2N2O5S and a molecular weight of 617.60 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 91490054
• Molecular Formula: C31H34Cl2N2O5S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.16
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1c(COCCCC2CCCCC2)cccc1-c1csc(NC(=O)c2cc(Cl)c(C=C(C)C(=O)O)c(Cl)c2)n1
• InChI: InChI=1S/C31H34Cl2N2O5S/c1-19(30(37)38)14-24-25(32)15-22(16-26(24)33)29(36)35-31-34-27(18-41-31)23-12-6-11-21(28(23)39-2)17-40-13-7-10-20-8-4-3-5-9-20/h6,11-12,14-16,18,20H,3-5,7-10,13,17H2,1-2H3,(H,37,38)(H,34,35,36)
• InChIKey: BSIREQFAIMVIFT-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	8.74
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-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 91490054) is 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1c(COCCCC2CCCCC2)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-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is BSIREQFAIMVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O5S/c1-19(30(37)38)14-24-25(32)15-22(16-26(24)33)29(36)35-31-34-27(18-41-31)23-12-6-11-21(28(23)39-2)17-40-13-7-10-20-8-4-3-5-9-20/h6,11-12,14-16,18,20H,3-5,7-10,13,17H2,1-2H3,(H,37,38)(H,34,35,36).

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

3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 617.60 g/mol, XLogP of 8.74, 12 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-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 91490054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).