4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

C21H19N5O2S3 — CID 3454939

About 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide

4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 3454939) has the molecular formula C21H19N5O2S3 and a molecular weight of 469.62 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 3454939
• Molecular Formula: C21H19N5O2S3
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.07
• IUPAC Name: 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
• SMILES: C=CCOCCSc1nc2ccc(NC(=O)c3sc(-c4cnccn4)nc3C)cc2s1
• InChI: InChI=1S/C21H19N5O2S3/c1-3-8-28-9-10-29-21-26-15-5-4-14(11-17(15)30-21)25-19(27)18-13(2)24-20(31-18)16-12-22-6-7-23-16/h3-7,11-12H,1,8-10H2,2H3,(H,25,27)
• InChIKey: XFYSGBXWJVNTHT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide (CID 3454939) is 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is C=CCOCCSc1nc2ccc(NC(=O)c3sc(-c4cnccn4)nc3C)cc2s1.

What is the InChIKey of 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?

The InChIKey is XFYSGBXWJVNTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S3/c1-3-8-28-9-10-29-21-26-15-5-4-14(11-17(15)30-21)25-19(27)18-13(2)24-20(31-18)16-12-22-6-7-23-16/h3-7,11-12H,1,8-10H2,2H3,(H,25,27).

What are the key properties of 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide?

4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 469.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-(2-prop-2-enoxyethylsulfanyl)-1,3-benzothiazol-6-yl]-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3454939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).