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

C16H15N3O4S — CID 16880042

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

methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16880042) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16880042
• Molecular Formula: C16H15N3O4S
• Molecular Weight: 345.38 g/mol
• Exact Mass: 345.08
• IUPAC Name: methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc(C)no2)sc2cc(C)ccc21
• InChI: InChI=1S/C16H15N3O4S/c1-9-4-5-11-13(6-9)24-16(19(11)8-14(20)22-3)17-15(21)12-7-10(2)18-23-12/h4-7H,8H2,1-3H3/b17-16-
• InChIKey: BZJICIKEMHGWIN-MSUUIHNZSA-N
• XLogP: 2.22
• TPSA: 86.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.38
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 16880042) is methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(C)no2)sc2cc(C)ccc21.

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

The InChIKey is BZJICIKEMHGWIN-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-4-5-11-13(6-9)24-16(19(11)8-14(20)22-3)17-15(21)12-7-10(2)18-23-12/h4-7H,8H2,1-3H3/b17-16-.

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

methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 345.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-methyl-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16880042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).