2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

C29H24N4OS — CID 175960010

About 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide

2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 175960010) has the molecular formula C29H24N4OS and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 175960010
• Molecular Formula: C29H24N4OS
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.17
• IUPAC Name: 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: C=C(C(=O)Nc1nccs1)c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
• InChI: InChI=1S/C29H24N4OS/c1-3-25(21-7-5-4-6-8-21)27(23-13-14-26-24(17-23)18-31-33-26)22-11-9-20(10-12-22)19(2)28(34)32-29-30-15-16-35-29/h4-18H,2-3H2,1H3,(H,31,33)(H,30,32,34)/b27-25+
• InChIKey: NXDBSYCRKGWZPP-IMVLJIQESA-N
• XLogP: 7.04
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 175960010) is 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is C=C(C(=O)Nc1nccs1)c1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.

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

The InChIKey is NXDBSYCRKGWZPP-IMVLJIQESA-N. The full InChI is InChI=1S/C29H24N4OS/c1-3-25(21-7-5-4-6-8-21)27(23-13-14-26-24(17-23)18-31-33-26)22-11-9-20(10-12-22)19(2)28(34)32-29-30-15-16-35-29/h4-18H,2-3H2,1H3,(H,31,33)(H,30,32,34)/b27-25+.

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

2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 476.61 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 175960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).