(E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

C28H28F2N2O5S — CID 23119099

About (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119099) has the molecular formula C28H28F2N2O5S and a molecular weight of 542.60 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119099
• Molecular Formula: C28H28F2N2O5S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.17
• IUPAC Name: (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: COc1c(CCCOCC2CC2)cccc1-c1csc(NC(=O)c2cc(F)c(/C=C(\C)C(=O)O)c(F)c2)n1
• InChI: InChI=1S/C28H28F2N2O5S/c1-16(27(34)35)11-21-22(29)12-19(13-23(21)30)26(33)32-28-31-24(15-38-28)20-7-3-5-18(25(20)36-2)6-4-10-37-14-17-8-9-17/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,34,35)(H,31,32,33)/b16-11+
• InChIKey: RCAPKCIAGLGSII-LFIBNONCSA-N
• XLogP: 6.20
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	6.20
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-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 23119099) is (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is COc1c(CCCOCC2CC2)cccc1-c1csc(NC(=O)c2cc(F)c(/C=C(\C)C(=O)O)c(F)c2)n1.

What is the InChIKey of (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is RCAPKCIAGLGSII-LFIBNONCSA-N. The full InChI is InChI=1S/C28H28F2N2O5S/c1-16(27(34)35)11-21-22(29)12-19(13-23(21)30)26(33)32-28-31-24(15-38-28)20-7-3-5-18(25(20)36-2)6-4-10-37-14-17-8-9-17/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,34,35)(H,31,32,33)/b16-11+.

What are the key properties of (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

(E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 542.60 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-[3-(cyclopropylmethoxy)propyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).