(E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

C25H31N3O4S2 — CID 89230431

About (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 89230431) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 89230431
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2=NC(c3ccc(OC)cc3)CS2)cc1
• InChI: InChI=1S/C25H31N3O4S2/c1-4-16-28(17-5-2)34(30,31)22-13-6-19(7-14-22)8-15-24(29)27-25-26-23(18-33-25)20-9-11-21(32-3)12-10-20/h6-15,23H,4-5,16-18H2,1-3H3,(H,26,27,29)/b15-8+
• InChIKey: RSRXVQCGXWXNTL-OVCLIPMQSA-N
• XLogP: 4.48
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide (CID 89230431) is (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is CCCN(CCC)S(=O)(=O)c1ccc(/C=C/C(=O)NC2=NC(c3ccc(OC)cc3)CS2)cc1.

What is the InChIKey of (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is RSRXVQCGXWXNTL-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-4-16-28(17-5-2)34(30,31)22-13-6-19(7-14-22)8-15-24(29)27-25-26-23(18-33-25)20-9-11-21(32-3)12-10-20/h6-15,23H,4-5,16-18H2,1-3H3,(H,26,27,29)/b15-8+.

What are the key properties of (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 501.67 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(dipropylsulfamoyl)phenyl]-N-[4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 89230431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).