(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid

C23H19N3O2S — CID 66802518

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802518) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802518
• Molecular Formula: C23H19N3O2S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.12
• IUPAC Name: (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnsc1
• InChI: InChI=1S/C23H19N3O2S/c1-2-20(19-13-25-29-14-19)23(17-8-9-21-18(11-17)12-24-26-21)16-6-3-15(4-7-16)5-10-22(27)28/h3-14H,2H2,1H3,(H,24,26)(H,27,28)/b10-5+,23-20+
• InChIKey: FPJDHFMMYXVTOK-ZEVYSDGDSA-N
• XLogP: 5.49
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66802518) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cnsc1.

What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is FPJDHFMMYXVTOK-ZEVYSDGDSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-2-20(19-13-25-29-14-19)23(17-8-9-21-18(11-17)12-24-26-21)16-6-3-15(4-7-16)5-10-22(27)28/h3-14H,2H2,1H3,(H,24,26)(H,27,28)/b10-5+,23-20+.

What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(1,2-thiazol-4-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).