dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate

C27H22N2O7S — CID 22351090

About dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate

dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate (PubChem CID 22351090) has the molecular formula C27H22N2O7S and a molecular weight of 518.55 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate
• PubChem CID: 22351090
• Molecular Formula: C27H22N2O7S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.11
• IUPAC Name: dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate
• SMILES: COC(=O)C(=Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4cccnc4)ccc32)cc1)C(=O)OC
• InChI: InChI=1S/C27H22N2O7S/c1-34-25(31)21(26(32)35-2)14-17-5-8-20(9-6-17)36-13-12-29-22-10-7-18(15-23(22)37-27(29)33)24(30)19-4-3-11-28-16-19/h3-11,14-16H,12-13H2,1-2H3
• InChIKey: QJBZELABAMLGOQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 113.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate?

The IUPAC name of dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate (CID 22351090) is dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate.

What is the SMILES notation for dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate?

The canonical SMILES for dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4cccnc4)ccc32)cc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate?

The InChIKey is QJBZELABAMLGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7S/c1-34-25(31)21(26(32)35-2)14-17-5-8-20(9-6-17)36-13-12-29-22-10-7-18(15-23(22)37-27(29)33)24(30)19-4-3-11-28-16-19/h3-11,14-16H,12-13H2,1-2H3.

What are the key properties of dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate?

dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate has a molecular weight of 518.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate is sourced from PubChem (CID 22351090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).