[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate

C30H23N3O3S — CID 110492773

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 110492773) has the molecular formula C30H23N3O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
• PubChem CID: 110492773
• Molecular Formula: C30H23N3O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.15
• IUPAC Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1cccc(OCc2ccccc2)c1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1
• InChI: InChI=1S/C30H23N3O3S/c34-29(16-15-22-10-6-12-25(18-22)35-20-23-8-2-1-3-9-23)36-26-13-7-11-24(19-26)32-30-33-28(21-37-30)27-14-4-5-17-31-27/h1-19,21H,20H2,(H,32,33)/b16-15+
• InChIKey: BBITWIPGFITDOE-FOCLMDBBSA-N
• XLogP: 7.15
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate?

The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate (CID 110492773) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate?

The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate is O=C(/C=C/c1cccc(OCc2ccccc2)c1)Oc1cccc(Nc2nc(-c3ccccn3)cs2)c1.

What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate?

The InChIKey is BBITWIPGFITDOE-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H23N3O3S/c34-29(16-15-22-10-6-12-25(18-22)35-20-23-8-2-1-3-9-23)36-26-13-7-11-24(19-26)32-30-33-28(21-37-30)27-14-4-5-17-31-27/h1-19,21H,20H2,(H,32,33)/b16-15+.

What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate?

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 505.60 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] (E)-3-(3-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 110492773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).