ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate

C32H38ClN5O5S — CID 166061449

About ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 166061449) has the molecular formula C32H38ClN5O5S and a molecular weight of 640.21 g/mol. Its IUPAC name is ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate
• PubChem CID: 166061449
• Molecular Formula: C32H38ClN5O5S
• Molecular Weight: 640.21 g/mol
• Exact Mass: 639.23
• IUPAC Name: ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3N(C)S2(=O)=O)c1)c1ccc2c(nnn2CCCCCl)c1C
• InChI: InChI=1S/C32H38ClN5O5S/c1-5-43-31(40)18-28(27-11-13-30-32(22(27)3)34-35-38(30)15-7-6-14-33)23-9-8-21(2)24(16-23)19-37-20-25-17-26(39)10-12-29(25)36(4)44(37,41)42/h8-13,16-17,28,39H,5-7,14-15,18-20H2,1-4H3
• InChIKey: KWAWBGSYQXSKEW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.21
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate (CID 166061449) is ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3cc(O)ccc3N(C)S2(=O)=O)c1)c1ccc2c(nnn2CCCCCl)c1C.

What is the InChIKey of ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate?

The InChIKey is KWAWBGSYQXSKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O5S/c1-5-43-31(40)18-28(27-11-13-30-32(22(27)3)34-35-38(30)15-7-6-14-33)23-9-8-21(2)24(16-23)19-37-20-25-17-26(39)10-12-29(25)36(4)44(37,41)42/h8-13,16-17,28,39H,5-7,14-15,18-20H2,1-4H3.

What are the key properties of ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate?

ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 640.21 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-(4-chlorobutyl)-4-methylbenzotriazol-5-yl]-3-[3-[(6-hydroxy-1-methyl-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 166061449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).