methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C27H20N2O7S — CID 41136301

About methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136301) has the molecular formula C27H20N2O7S and a molecular weight of 516.53 g/mol. Its IUPAC name is methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136301
• Molecular Formula: C27H20N2O7S
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.10
• IUPAC Name: methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C27H20N2O7S/c1-33-24(30)8-9-29-19-13-21-22(35-11-10-34-21)14-23(19)37-27(29)28-25(31)18-12-17-16-5-3-2-4-15(16)6-7-20(17)36-26(18)32/h2-7,12-14H,8-11H2,1H3/b28-27-
• InChIKey: ZIZDHFMMUKBYTH-DQSJHHFOSA-N
• XLogP: 4.04
• TPSA: 109.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136301) is methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The InChIKey is ZIZDHFMMUKBYTH-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H20N2O7S/c1-33-24(30)8-9-29-19-13-21-22(35-11-10-34-21)14-23(19)37-27(29)28-25(31)18-12-17-16-5-3-2-4-15(16)6-7-20(17)36-26(18)32/h2-7,12-14H,8-11H2,1H3/b28-27-.

What are the key properties of methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 516.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).