methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H20N2O4S — CID 8613141

About methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613141) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 8613141
• Molecular Formula: C20H20N2O4S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.11
• IUPAC Name: methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2ccc(OC)cc21
• InChI: InChI=1S/C20H20N2O4S/c1-25-15-8-9-17-16(13-15)22(11-10-19(24)26-2)20(27-17)21-18(23)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b21-20-
• InChIKey: UMOGUJJIRZOZTD-MRCUWXFGSA-N
• XLogP: 2.94
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8613141) is methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)Cc2ccccc2)sc2ccc(OC)cc21.

What is the InChIKey of methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is UMOGUJJIRZOZTD-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-15-8-9-17-16(13-15)22(11-10-19(24)26-2)20(27-17)21-18(23)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3/b21-20-.

What are the key properties of methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate?

methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 384.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).