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

C23H20ClN3O6S — CID 43979496

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

methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 43979496) has the molecular formula C23H20ClN3O6S and a molecular weight of 501.95 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43979496
• Molecular Formula: C23H20ClN3O6S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.08
• IUPAC Name: methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2c(-c3ccccc3Cl)noc2C)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C23H20ClN3O6S/c1-12-20(21(26-33-12)13-7-5-6-8-14(13)24)22(29)25-23-27(11-19(28)32-4)15-9-16(30-2)17(31-3)10-18(15)34-23/h5-10H,11H2,1-4H3/b25-23-
• InChIKey: KHDWNWFCRRPSDI-BZZOAKBMSA-N
• XLogP: 4.25
• TPSA: 105.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 43979496) is methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-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-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2c(-c3ccccc3Cl)noc2C)sc2cc(OC)c(OC)cc21.

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

The InChIKey is KHDWNWFCRRPSDI-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20ClN3O6S/c1-12-20(21(26-33-12)13-7-5-6-8-14(13)24)22(29)25-23-27(11-19(28)32-4)15-9-16(30-2)17(31-3)10-18(15)34-23/h5-10H,11H2,1-4H3/b25-23-.

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

methyl 2-[2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 501.95 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43979496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).