(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide

C30H27N5O4S2 — CID 21358228

About (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide

(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 21358228) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 21358228
• Molecular Formula: C30H27N5O4S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.15
• IUPAC Name: (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)/C=C/c5ccccc5)c4)cs3)s2)cc(OC)c1OC
• InChI: InChI=1S/C30H27N5O4S2/c1-37-23-15-21(16-24(38-2)26(23)39-3)33-30-35-28(31)27(41-30)29-34-22(17-40-29)19-10-7-11-20(14-19)32-25(36)13-12-18-8-5-4-6-9-18/h4-17H,31H2,1-3H3,(H,32,36)(H,33,35)/b13-12+
• InChIKey: XUWKGVQLHCUVHA-OUKQBFOZSA-N
• XLogP: 6.94
• TPSA: 120.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide (CID 21358228) is (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(NC(=O)/C=C/c5ccccc5)c4)cs3)s2)cc(OC)c1OC.

What is the InChIKey of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is XUWKGVQLHCUVHA-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c1-37-23-15-21(16-24(38-2)26(23)39-3)33-30-35-28(31)27(41-30)29-34-22(17-40-29)19-10-7-11-20(14-19)32-25(36)13-12-18-8-5-4-6-9-18/h4-17H,31H2,1-3H3,(H,32,36)(H,33,35)/b13-12+.

What are the key properties of (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide?

(E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 585.71 g/mol, XLogP of 6.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 21358228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).