ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

C24H20FN3O5S2 — CID 121042054

About ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 121042054) has the molecular formula C24H20FN3O5S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 121042054
• Molecular Formula: C24H20FN3O5S2
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.08
• IUPAC Name: ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)n2C
• InChI: InChI=1S/C24H20FN3O5S2/c1-3-33-23(30)16-7-12-20-21(14-16)34-24(28(20)2)26-22(29)15-5-4-6-18(13-15)27-35(31,32)19-10-8-17(25)9-11-19/h4-14,27H,3H2,1-2H3/b26-24-
• InChIKey: RTDMZALNNSSIMI-LCUIJRPUSA-N
• XLogP: 4.10
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 121042054) is ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(NS(=O)(=O)c3ccc(F)cc3)c1)n2C.

What is the InChIKey of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is RTDMZALNNSSIMI-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H20FN3O5S2/c1-3-33-23(30)16-7-12-20-21(14-16)34-24(28(20)2)26-22(29)15-5-4-6-18(13-15)27-35(31,32)19-10-8-17(25)9-11-19/h4-14,27H,3H2,1-2H3/b26-24-.

What are the key properties of ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121042054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).