1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C21H19N3O4S2 — CID 55841683

About 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55841683) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
• PubChem CID: 55841683
• Molecular Formula: C21H19N3O4S2
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.08
• IUPAC Name: 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
• SMILES: CC(C)N1C(=O)c2ccc(C(=O)NCc3nc(-c4ccccc4)cs3)cc2S1(=O)=O
• InChI: InChI=1S/C21H19N3O4S2/c1-13(2)24-21(26)16-9-8-15(10-18(16)30(24,27)28)20(25)22-11-19-23-17(12-29-19)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3,(H,22,25)
• InChIKey: XQCWNNSPORMXPB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The IUPAC name of 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55841683) is 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

What is the SMILES notation for 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The canonical SMILES for 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCc3nc(-c4ccccc4)cs3)cc2S1(=O)=O.

What is the InChIKey of 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The InChIKey is XQCWNNSPORMXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-13(2)24-21(26)16-9-8-15(10-18(16)30(24,27)28)20(25)22-11-19-23-17(12-29-19)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3,(H,22,25).

What are the key properties of 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trioxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55841683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).