methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C20H12Cl2N2O5S — CID 41204819

About methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204819) has the molecular formula C20H12Cl2N2O5S and a molecular weight of 463.30 g/mol. Its IUPAC name is methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204819
• Molecular Formula: C20H12Cl2N2O5S
• Molecular Weight: 463.30 g/mol
• Exact Mass: 461.98
• IUPAC Name: methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C20H12Cl2N2O5S/c1-28-16(25)9-24-17-13(22)7-11(21)8-15(17)30-20(24)23-18(26)12-6-10-4-2-3-5-14(10)29-19(12)27/h2-8H,9H2,1H3/b23-20-
• InChIKey: GSHTVOLYFTXKIN-ATJXCDBQSA-N
• XLogP: 4.03
• TPSA: 90.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.30
LogP ≤ 5	4.03
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-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204819) is methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is GSHTVOLYFTXKIN-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H12Cl2N2O5S/c1-28-16(25)9-24-17-13(22)7-11(21)8-15(17)30-20(24)23-18(26)12-6-10-4-2-3-5-14(10)29-19(12)27/h2-8H,9H2,1H3/b23-20-.

What are the key properties of methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 463.30 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4,6-dichloro-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).