ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C23H24ClN3O5S2 — CID 41203863

About ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41203863) has the molecular formula C23H24ClN3O5S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41203863
• Molecular Formula: C23H24ClN3O5S2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.08
• IUPAC Name: ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccc(Cl)c(C)c21
• InChI: InChI=1S/C23H24ClN3O5S2/c1-3-32-20(28)14-27-21-15(2)18(24)10-11-19(21)33-23(27)25-22(29)16-6-8-17(9-7-16)34(30,31)26-12-4-5-13-26/h6-11H,3-5,12-14H2,1-2H3/b25-23-
• InChIKey: YMPGJEGQOZGZHR-BZZOAKBMSA-N
• XLogP: 3.75
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41203863) is ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2ccc(Cl)c(C)c21.

What is the InChIKey of ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is YMPGJEGQOZGZHR-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24ClN3O5S2/c1-3-32-20(28)14-27-21-15(2)18(24)10-11-19(21)33-23(27)25-22(29)16-6-8-17(9-7-16)34(30,31)26-12-4-5-13-26/h6-11H,3-5,12-14H2,1-2H3/b25-23-.

What are the key properties of ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 522.05 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41203863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).