methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C21H21ClN2O3S — CID 41362671

About methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41362671) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41362671
• Molecular Formula: C21H21ClN2O3S
• Molecular Weight: 416.93 g/mol
• Exact Mass: 416.10
• IUPAC Name: methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C21H21ClN2O3S/c1-13(2)15-6-4-14(5-7-15)10-19(25)23-21-24(12-20(26)27-3)17-9-8-16(22)11-18(17)28-21/h4-9,11,13H,10,12H2,1-3H3/b23-21-
• InChIKey: HCEPYNMIIZFJNI-LNVKXUELSA-N
• XLogP: 4.32
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.93
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 41362671) is methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(Cl)ccc21.

What is the InChIKey of methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is HCEPYNMIIZFJNI-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-13(2)15-6-4-14(5-7-15)10-19(25)23-21-24(12-20(26)27-3)17-9-8-16(22)11-18(17)28-21/h4-9,11,13H,10,12H2,1-3H3/b23-21-.

What are the key properties of methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 416.93 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41362671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).