2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

C16H17NO4S — CID 6447742

IUPAC2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc(C(=O)O)cs2)ccc1OC(C)C
InChIInChI=1S/C16H17NO4S/c1-10(2)21-13-6-4-11(8-14(13)20-3)5-7-15-17-12(9-22-15)16(18)19/h4-10H,1-3H3,(H,18,19)/b7-5+
InChIKeyFKZFYTXUBFORLY-FNORWQNLSA-N
MW319.38 g/mol
LogP3.81
Rot. Bonds6

About 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid

2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 6447742) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID6447742
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc(C(=O)O)cs2)ccc1OC(C)C
InChIInChI=1S/C16H17NO4S/c1-10(2)21-13-6-4-11(8-14(13)20-3)5-7-15-17-12(9-22-15)16(18)19/h4-10H,1-3H3,(H,18,19)/b7-5+
InChIKeyFKZFYTXUBFORLY-FNORWQNLSA-N
XLogP3.81
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid (CID 6447742) is 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is COc1cc(/C=C/c2nc(C(=O)O)cs2)ccc1OC(C)C.
What is the InChIKey of 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FKZFYTXUBFORLY-FNORWQNLSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10(2)21-13-6-4-11(8-14(13)20-3)5-7-15-17-12(9-22-15)16(18)19/h4-10H,1-3H3,(H,18,19)/b7-5+.
What are the key properties of 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid?
2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 6447742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).