2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid

C16H16N2O4S — CID 89269599

IUPAC2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid
SMILESC=C(Nc1ncc(C(=O)O)s1)c1cc(C=O)cc(OC(C)C)c1
InChIInChI=1S/C16H16N2O4S/c1-9(2)22-13-5-11(8-19)4-12(6-13)10(3)18-16-17-7-14(23-16)15(20)21/h4-9H,3H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyQNETXWVESYZQBY-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.52
Rot. Bonds7

About 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid

2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 89269599) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID89269599
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid
SMILESC=C(Nc1ncc(C(=O)O)s1)c1cc(C=O)cc(OC(C)C)c1
InChIInChI=1S/C16H16N2O4S/c1-9(2)22-13-5-11(8-19)4-12(6-13)10(3)18-16-17-7-14(23-16)15(20)21/h4-9H,3H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyQNETXWVESYZQBY-UHFFFAOYSA-N
XLogP3.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid (CID 89269599) is 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid is C=C(Nc1ncc(C(=O)O)s1)c1cc(C=O)cc(OC(C)C)c1.
What is the InChIKey of 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QNETXWVESYZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(2)22-13-5-11(8-19)4-12(6-13)10(3)18-16-17-7-14(23-16)15(20)21/h4-9H,3H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid?
2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-formyl-5-propan-2-yloxyphenyl)ethenylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89269599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).