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

C23H20N2O5S — CID 16821958

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

methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16821958) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16821958
• Molecular Formula: C23H20N2O5S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.11
• IUPAC Name: methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C23H20N2O5S/c1-13(2)14-8-9-17-19(11-14)31-23(25(17)12-20(26)29-3)24-21(27)16-10-15-6-4-5-7-18(15)30-22(16)28/h4-11,13H,12H2,1-3H3/b24-23-
• InChIKey: YJQMEDQIOPUDFB-VHXPQNKSSA-N
• XLogP: 3.85
• TPSA: 90.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 16821958) is methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(C(C)C)ccc21.

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

The InChIKey is YJQMEDQIOPUDFB-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-13(2)14-8-9-17-19(11-14)31-23(25(17)12-20(26)29-3)24-21(27)16-10-15-6-4-5-7-18(15)30-22(16)28/h4-11,13H,12H2,1-3H3/b24-23-.

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

methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 436.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-oxochromene-3-carbonyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16821958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).