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

C18H17ClN2O3S2 — CID 41340651

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

methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41340651) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41340651
• Molecular Formula: C18H17ClN2O3S2
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.04
• IUPAC Name: methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C18H17ClN2O3S2/c1-10-6-11(2)17-13(7-10)21(9-16(23)24-3)18(26-17)20-15(22)8-12-4-5-14(19)25-12/h4-7H,8-9H2,1-3H3/b20-18-
• InChIKey: HCQLOZPJKAYRFG-ZZEZOPTASA-N
• XLogP: 3.88
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 41340651) is methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)s2)sc2c(C)cc(C)cc21.

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

The InChIKey is HCQLOZPJKAYRFG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-10-6-11(2)17-13(7-10)21(9-16(23)24-3)18(26-17)20-15(22)8-12-4-5-14(19)25-12/h4-7H,8-9H2,1-3H3/b20-18-.

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

methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 408.93 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41340651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).