methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

C18H17ClN2O5S2 — CID 41340650

About methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41340650) has the molecular formula C18H17ClN2O5S2 and a molecular weight of 440.93 g/mol. Its IUPAC name is methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41340650
• Molecular Formula: C18H17ClN2O5S2
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.03
• IUPAC Name: methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C18H17ClN2O5S2/c1-24-11-5-6-12(25-2)17-16(11)21(9-15(23)26-3)18(28-17)20-14(22)8-10-4-7-13(19)27-10/h4-7H,8-9H2,1-3H3/b20-18-
• InChIKey: JLNOKGAWXGJIHF-ZZEZOPTASA-N
• XLogP: 3.28
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41340650) is methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(OC)ccc(OC)c21.

What is the InChIKey of methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The InChIKey is JLNOKGAWXGJIHF-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O5S2/c1-24-11-5-6-12(25-2)17-16(11)21(9-15(23)26-3)18(28-17)20-14(22)8-10-4-7-13(19)27-10/h4-7H,8-9H2,1-3H3/b20-18-.

What are the key properties of methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 440.93 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41340650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).