ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

C26H26ClN5O4S — CID 130278346

About ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 130278346) has the molecular formula C26H26ClN5O4S and a molecular weight of 540.05 g/mol. Its IUPAC name is ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 130278346
• Molecular Formula: C26H26ClN5O4S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.14
• IUPAC Name: ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(Cn2c(=O)nc(Nc3ccc4nc(CC)sc4c3)n(Cc3ccc(Cl)cc3)c2=O)CC1
• InChI: InChI=1S/C26H26ClN5O4S/c1-3-21-29-19-10-9-18(13-20(19)37-21)28-23-30-24(34)32(15-26(11-12-26)22(33)36-4-2)25(35)31(23)14-16-5-7-17(27)8-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,28,30,34)
• InChIKey: NHKNXKVXUAPWCZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate (CID 130278346) is ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(Cn2c(=O)nc(Nc3ccc4nc(CC)sc4c3)n(Cc3ccc(Cl)cc3)c2=O)CC1.

What is the InChIKey of ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is NHKNXKVXUAPWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4S/c1-3-21-29-19-10-9-18(13-20(19)37-21)28-23-30-24(34)32(15-26(11-12-26)22(33)36-4-2)25(35)31(23)14-16-5-7-17(27)8-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,28,30,34).

What are the key properties of ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate?

ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 540.05 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[(4-chlorophenyl)methyl]-4-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 130278346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).