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

C27H22N2O7S — CID 22351090

IUPACdimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4cccnc4)ccc32)cc1)C(=O)OC
InChIInChI=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
InChIKeyQJBZELABAMLGOQ-UHFFFAOYSA-N
MW518.55 g/mol
LogP3.50
Rot. Bonds9

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 Namedimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate
PubChem CID22351090
Molecular FormulaC27H22N2O7S
Molecular Weight518.55 g/mol
Exact Mass518.11
IUPAC Namedimethyl 2-[[4-[2-[2-oxo-6-(pyridine-3-carbonyl)-1,3-benzothiazol-3-yl]ethoxy]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4cccnc4)ccc32)cc1)C(=O)OC
InChIInChI=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
InChIKeyQJBZELABAMLGOQ-UHFFFAOYSA-N
XLogP3.50
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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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).