4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate

C20H16NO3S- — CID 135812081

IUPAC4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate
SMILESCc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(C)c1[O-]
InChIInChI=1S/C20H17NO3S/c1-12-10-14(11-13(2)18(12)22)8-9-16-21-17(19(25-16)20(23)24)15-6-4-3-5-7-15/h3-11,22H,1-2H3,(H,23,24)/p-1/b9-8+
InChIKeySEDWTQNCDXYWFG-CMDGGOBGSA-M
MW350.42 g/mol
LogP4.37
Rot. Bonds4

About 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate

4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate (PubChem CID 135812081) has the molecular formula C20H16NO3S- and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate.

Molecular Properties

Compound Name4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate
PubChem CID135812081
Molecular FormulaC20H16NO3S-
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate
SMILESCc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(C)c1[O-]
InChIInChI=1S/C20H17NO3S/c1-12-10-14(11-13(2)18(12)22)8-9-16-21-17(19(25-16)20(23)24)15-6-4-3-5-7-15/h3-11,22H,1-2H3,(H,23,24)/p-1/b9-8+
InChIKeySEDWTQNCDXYWFG-CMDGGOBGSA-M
XLogP4.37
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate?
The IUPAC name of 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate (CID 135812081) is 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate.
What is the SMILES notation for 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate?
The canonical SMILES for 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate is Cc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(C)c1[O-].
What is the InChIKey of 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate?
The InChIKey is SEDWTQNCDXYWFG-CMDGGOBGSA-M. The full InChI is InChI=1S/C20H17NO3S/c1-12-10-14(11-13(2)18(12)22)8-9-16-21-17(19(25-16)20(23)24)15-6-4-3-5-7-15/h3-11,22H,1-2H3,(H,23,24)/p-1/b9-8+.
What are the key properties of 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate?
4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate has a molecular weight of 350.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate is sourced from PubChem (CID 135812081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).