N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide

C28H34N2O2S2 — CID 90784700

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide (PubChem CID 90784700) has the molecular formula C28H34N2O2S2 and a molecular weight of 494.73 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide
• PubChem CID: 90784700
• Molecular Formula: C28H34N2O2S2
• Molecular Weight: 494.73 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(SCCCCCCCCC)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C28H34N2O2S2/c1-4-6-7-8-9-10-11-20-33-25-18-14-23(15-19-25)30(27(31)5-2)28-29-26(21-34-28)22-12-16-24(32-3)17-13-22/h5,12-19,21H,2,4,6-11,20H2,1,3H3
• InChIKey: YADNWGFGEBKDOE-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.73
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide (CID 90784700) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide is C=CC(=O)N(c1ccc(SCCCCCCCCC)cc1)c1nc(-c2ccc(OC)cc2)cs1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide?

The InChIKey is YADNWGFGEBKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2S2/c1-4-6-7-8-9-10-11-20-33-25-18-14-23(15-19-25)30(27(31)5-2)28-29-26(21-34-28)22-12-16-24(32-3)17-13-22/h5,12-19,21H,2,4,6-11,20H2,1,3H3.

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide has a molecular weight of 494.73 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 90784700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).