2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

C15H15NO4S — CID 6447756

IUPAC2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC
InChIInChI=1S/C15H15NO4S/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-11(9-21-14)8-15(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyQPBRIFLLCNJBFS-GQCTYLIASA-N
MW305.36 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 6447756) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID6447756
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC
InChIInChI=1S/C15H15NO4S/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-11(9-21-14)8-15(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)/b6-4+
InChIKeyQPBRIFLLCNJBFS-GQCTYLIASA-N
XLogP2.96
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450677
2-[2-(2-methylprop-1-enyl)-1,3-thiazol-4-yl]acetic acid
CID 82670514
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
2-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-4-methyl-1,3-thiazole
CID 9037879
2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 20983652
2-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4-methyl-1,3-thiazole
CID 9037847
2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535139
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-(2,3,4-trimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 43322559
[2-[(E)-2-phenylethenyl]-1,3-thiazol-4-yl]methyl acetate
CID 102529489
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[2-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 22682050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (CID 6447756) is 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is COc1ccc(/C=C/c2nc(CC(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QPBRIFLLCNJBFS-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15NO4S/c1-19-12-5-3-10(7-13(12)20-2)4-6-14-16-11(9-21-14)8-15(17)18/h3-7,9H,8H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 6447756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).