ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C27H28N2O4S — CID 21046384

About ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 21046384) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 21046384
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2nc(NC(=O)c3ccc(Cc4c(C)c(C)c(C)c(C)c4C)o3)sc2c1
• InChI: InChI=1S/C27H28N2O4S/c1-7-32-26(31)19-8-10-22-24(12-19)34-27(28-22)29-25(30)23-11-9-20(33-23)13-21-17(5)15(3)14(2)16(4)18(21)6/h8-12H,7,13H2,1-6H3,(H,28,29,30)
• InChIKey: FOOKJTXLKIZMTR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 21046384) is ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc(Cc4c(C)c(C)c(C)c(C)c4C)o3)sc2c1.

What is the InChIKey of ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?

The InChIKey is FOOKJTXLKIZMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-7-32-26(31)19-8-10-22-24(12-19)34-27(28-22)29-25(30)23-11-9-20(33-23)13-21-17(5)15(3)14(2)16(4)18(21)6/h8-12H,7,13H2,1-6H3,(H,28,29,30).

What are the key properties of ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?

ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[(2,3,4,5,6-pentamethylphenyl)methyl]furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 21046384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).