3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid

C20H23NO3S — CID 67860679

About 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid

3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 67860679) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 67860679
• Molecular Formula: C20H23NO3S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.14
• IUPAC Name: 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid
• SMILES: C=C(c1csc(C(C)CCC)n1)c1ccccc1C(=COC)C(=O)O
• InChI: InChI=1S/C20H23NO3S/c1-5-8-13(2)19-21-18(12-25-19)14(3)15-9-6-7-10-16(15)17(11-24-4)20(22)23/h6-7,9-13H,3,5,8H2,1-2,4H3,(H,22,23)
• InChIKey: OTDUKKBBEDABKF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid (CID 67860679) is 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid is C=C(c1csc(C(C)CCC)n1)c1ccccc1C(=COC)C(=O)O.

What is the InChIKey of 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?

The InChIKey is OTDUKKBBEDABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-5-8-13(2)19-21-18(12-25-19)14(3)15-9-6-7-10-16(15)17(11-24-4)20(22)23/h6-7,9-13H,3,5,8H2,1-2,4H3,(H,22,23).

What are the key properties of 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid?

3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 357.48 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-2-[2-[1-(2-pentan-2-yl-1,3-thiazol-4-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67860679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).