ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

C26H24ClN3O7S2 — CID 121045093

About ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 121045093) has the molecular formula C26H24ClN3O7S2 and a molecular weight of 590.08 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 121045093
• Molecular Formula: C26H24ClN3O7S2
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.07
• IUPAC Name: ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C26H24ClN3O7S2/c1-4-37-24(31)15-30-20-13-21(35-2)22(36-3)14-23(20)38-26(30)28-25(32)16-5-9-18(10-6-16)29-39(33,34)19-11-7-17(27)8-12-19/h5-14,29H,4,15H2,1-3H3/b28-26-
• InChIKey: KOERQWYHMSIQNB-SGEDCAFJSA-N
• XLogP: 4.48
• TPSA: 125.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 121045093) is ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is KOERQWYHMSIQNB-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H24ClN3O7S2/c1-4-37-24(31)15-30-20-13-21(35-2)22(36-3)14-23(20)38-26(30)28-25(32)16-5-9-18(10-6-16)29-39(33,34)19-11-7-17(27)8-12-19/h5-14,29H,4,15H2,1-3H3/b28-26-.

What are the key properties of ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 590.08 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121045093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).