ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

C31H36Cl2N2O5S — CID 175675045

About ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (PubChem CID 175675045) has the molecular formula C31H36Cl2N2O5S and a molecular weight of 619.61 g/mol. Its IUPAC name is ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
• PubChem CID: 175675045
• Molecular Formula: C31H36Cl2N2O5S
• Molecular Weight: 619.61 g/mol
• Exact Mass: 618.17
• IUPAC Name: ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
• SMILES: CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(/C)C(=O)OCC)c(Cl)c3)n2)c1OC
• InChI: InChI=1S/C31H36Cl2N2O5S/c1-6-8-9-10-14-40-20(4)22-12-11-13-23(28(22)38-5)27-18-41-31(34-27)35-29(36)21-16-25(32)24(26(33)17-21)15-19(3)30(37)39-7-2/h11-13,15-18,20H,6-10,14H2,1-5H3,(H,34,35,36)/b19-15-/t20-/m0/s1
• InChIKey: FDMQKVKNJMQEGF-YKRMCXMESA-N
• XLogP: 9.00
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.61
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (CID 175675045) is ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(/C)C(=O)OCC)c(Cl)c3)n2)c1OC.

What is the InChIKey of ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?

The InChIKey is FDMQKVKNJMQEGF-YKRMCXMESA-N. The full InChI is InChI=1S/C31H36Cl2N2O5S/c1-6-8-9-10-14-40-20(4)22-12-11-13-23(28(22)38-5)27-18-41-31(34-27)35-29(36)21-16-25(32)24(26(33)17-21)15-19(3)30(37)39-7-2/h11-13,15-18,20H,6-10,14H2,1-5H3,(H,34,35,36)/b19-15-/t20-/m0/s1.

What are the key properties of ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?

ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 619.61 g/mol, XLogP of 9.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[2,6-dichloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 175675045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).