2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

C16H17NO5S — CID 6447755

IUPAC2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2nc(CC(=O)O)cs2)cc(OC)c1OC
InChIInChI=1S/C16H17NO5S/c1-20-12-6-10(7-13(21-2)16(12)22-3)4-5-14-17-11(9-23-14)8-15(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/b5-4+
InChIKeyRGVOQBGKARQUBU-SNAWJCMRSA-N
MW335.38 g/mol
LogP2.97
Rot. Bonds7

About 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 6447755) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID6447755
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2nc(CC(=O)O)cs2)cc(OC)c1OC
InChIInChI=1S/C16H17NO5S/c1-20-12-6-10(7-13(21-2)16(12)22-3)4-5-14-17-11(9-23-14)8-15(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/b5-4+
InChIKeyRGVOQBGKARQUBU-SNAWJCMRSA-N
XLogP2.97
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (CID 6447755) is 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is COc1cc(/C=C/c2nc(CC(=O)O)cs2)cc(OC)c1OC.
What is the InChIKey of 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RGVOQBGKARQUBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-20-12-6-10(7-13(21-2)16(12)22-3)4-5-14-17-11(9-23-14)8-15(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 6447755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).