methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C22H18ClN3O4S — CID 43939660

About methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939660) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43939660
• Molecular Formula: C22H18ClN3O4S
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.07
• IUPAC Name: methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2c(-c3ccccc3Cl)noc2C)sc2cc(C)ccc21
• InChI: InChI=1S/C22H18ClN3O4S/c1-12-8-9-16-17(10-12)31-22(26(16)11-18(27)29-3)24-21(28)19-13(2)30-25-20(19)14-6-4-5-7-15(14)23/h4-10H,11H2,1-3H3/b24-22-
• InChIKey: FNZAXMSXIFGZFD-GYHWCHFESA-N
• XLogP: 4.54
• TPSA: 86.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 43939660) is methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2c(-c3ccccc3Cl)noc2C)sc2cc(C)ccc21.

What is the InChIKey of methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is FNZAXMSXIFGZFD-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-12-8-9-16-17(10-12)31-22(26(16)11-18(27)29-3)24-21(28)19-13(2)30-25-20(19)14-6-4-5-7-15(14)23/h4-10H,11H2,1-3H3/b24-22-.

What are the key properties of methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 455.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).