2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

C20H22ClN5O3S2 — CID 129236299

About 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide

2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129236299) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• PubChem CID: 129236299
• Molecular Formula: C20H22ClN5O3S2
• Molecular Weight: 480.02 g/mol
• Exact Mass: 479.09
• IUPAC Name: 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
• SMILES: CC/C=C(Cl)\C=N\CCN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1
• InChI: InChI=1S/C20H22ClN5O3S2/c1-4-5-16(21)13-23-10-11-26(17-8-6-15(12-22)7-9-17)20-24-18(14(2)30-20)19(27)25-31(3,28)29/h5-9,13H,4,10-11H2,1-3H3,(H,25,27)/b16-5+,23-13+
• InChIKey: PUMBDKHGPHJSMV-ZZXMDBTPSA-N
• XLogP: 3.75
• TPSA: 115.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.02
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129236299) is 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is CC/C=C(Cl)\C=N\CCN(c1ccc(C#N)cc1)c1nc(C(=O)NS(C)(=O)=O)c(C)s1.

What is the InChIKey of 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

The InChIKey is PUMBDKHGPHJSMV-ZZXMDBTPSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-4-5-16(21)13-23-10-11-26(17-8-6-15(12-22)7-9-17)20-24-18(14(2)30-20)19(27)25-31(3,28)29/h5-9,13H,4,10-11H2,1-3H3,(H,25,27)/b16-5+,23-13+.

What are the key properties of 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?

2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 480.02 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[[(E)-2-chloropent-2-enylidene]amino]ethyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).