ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C28H37N3O5S2 — CID 43980007

About ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43980007) has the molecular formula C28H37N3O5S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43980007
• Molecular Formula: C28H37N3O5S2
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.22
• IUPAC Name: ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C28H37N3O5S2/c1-8-36-26(32)17-31-24-13-20(6)21(7)14-25(24)37-28(31)29-27(33)22-9-11-23(12-10-22)38(34,35)30(15-18(2)3)16-19(4)5/h9-14,18-19H,8,15-17H2,1-7H3/b29-28-
• InChIKey: FXNWNHMOFHIJPX-ZIADKAODSA-N
• XLogP: 4.93
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43980007) is ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FXNWNHMOFHIJPX-ZIADKAODSA-N. The full InChI is InChI=1S/C28H37N3O5S2/c1-8-36-26(32)17-31-24-13-20(6)21(7)14-25(24)37-28(31)29-27(33)22-9-11-23(12-10-22)38(34,35)30(15-18(2)3)16-19(4)5/h9-14,18-19H,8,15-17H2,1-7H3/b29-28-.

What are the key properties of ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 559.75 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43980007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).