(E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid

C30H35ClN2O5S — CID 89018703

About (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid

(E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 89018703) has the molecular formula C30H35ClN2O5S and a molecular weight of 571.14 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid
• PubChem CID: 89018703
• Molecular Formula: C30H35ClN2O5S
• Molecular Weight: 571.14 g/mol
• Exact Mass: 570.20
• IUPAC Name: (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(C)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
• InChI: InChI=1S/C30H35ClN2O5S/c1-6-7-8-9-13-38-20(4)22-11-10-12-23(27(22)37-5)26-17-39-30(32-26)33-28(34)21-14-18(2)24(25(31)16-21)15-19(3)29(35)36/h10-12,14-17,20H,6-9,13H2,1-5H3,(H,35,36)(H,32,33,34)/b19-15+/t20-/m0/s1
• InChIKey: PGWJZXDTZLMMHE-ZAQQZEBGSA-N
• XLogP: 8.18
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.14
LogP ≤ 5	8.18
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 (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid (CID 89018703) is (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid is CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(C)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC.

What is the InChIKey of (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid?

The InChIKey is PGWJZXDTZLMMHE-ZAQQZEBGSA-N. The full InChI is InChI=1S/C30H35ClN2O5S/c1-6-7-8-9-13-38-20(4)22-11-10-12-23(27(22)37-5)26-17-39-30(32-26)33-28(34)21-14-18(2)24(25(31)16-21)15-19(3)29(35)36/h10-12,14-17,20H,6-9,13H2,1-5H3,(H,35,36)(H,32,33,34)/b19-15+/t20-/m0/s1.

What are the key properties of (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid?

(E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 571.14 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-4-[[4-[3-[(1S)-1-hexoxyethyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-6-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 89018703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).