ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C24H19Cl2N3O5S2 — CID 121045014

About ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 121045014) has the molecular formula C24H19Cl2N3O5S2 and a molecular weight of 564.47 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121045014
• Molecular Formula: C24H19Cl2N3O5S2
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.01
• IUPAC Name: ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C24H19Cl2N3O5S2/c1-2-34-22(30)14-29-20-12-7-17(26)13-21(20)35-24(29)27-23(31)15-3-8-18(9-4-15)28-36(32,33)19-10-5-16(25)6-11-19/h3-13,28H,2,14H2,1H3/b27-24-
• InChIKey: MXSGWTBMACVLSA-PNHLSOANSA-N
• XLogP: 5.11
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 121045014) is ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(Cl)ccc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is MXSGWTBMACVLSA-PNHLSOANSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5S2/c1-2-34-22(30)14-29-20-12-7-17(26)13-21(20)35-24(29)27-23(31)15-3-8-18(9-4-15)28-36(32,33)19-10-5-16(25)6-11-19/h3-13,28H,2,14H2,1H3/b27-24-.

What are the key properties of ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 564.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).