(E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide

C24H21N5O2S — CID 166930571

About (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide

(E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide (PubChem CID 166930571) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide
• PubChem CID: 166930571
• Molecular Formula: C24H21N5O2S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.14
• IUPAC Name: (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide
• SMILES: C/C=C(\C=C/O)C(=O)Nc1nc(C)c(-c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)s1
• InChI: InChI=1S/C24H21N5O2S/c1-3-16(11-13-30)23(31)27-24-26-15(2)22(32-24)17-7-9-19-20(28-29-21(19)14-17)10-8-18-6-4-5-12-25-18/h3-14,30H,1-2H3,(H,28,29)(H,26,27,31)/b10-8+,13-11-,16-3+
• InChIKey: KLMOBQQMZNOTCJ-FVOADALPSA-N
• XLogP: 5.52
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide?

The IUPAC name of (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide (CID 166930571) is (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide.

What is the SMILES notation for (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide?

The canonical SMILES for (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide is C/C=C(\C=C/O)C(=O)Nc1nc(C)c(-c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)s1.

What is the InChIKey of (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide?

The InChIKey is KLMOBQQMZNOTCJ-FVOADALPSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-3-16(11-13-30)23(31)27-24-26-15(2)22(32-24)17-7-9-19-20(28-29-21(19)14-17)10-8-18-6-4-5-12-25-18/h3-14,30H,1-2H3,(H,28,29)(H,26,27,31)/b10-8+,13-11-,16-3+.

What are the key properties of (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide?

(E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(Z)-2-hydroxyethenyl]-N-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]but-2-enamide is sourced from PubChem (CID 166930571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).