2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid

C15H15NO3S — CID 63081854

IUPAC2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2(c3ccccc3)CCOCC2)s1
InChIInChI=1S/C15H15NO3S/c17-13(18)12-10-16-14(20-12)15(6-8-19-9-7-15)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
InChIKeyBOPTYLOEURTECO-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.94
Rot. Bonds3

About 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid

2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 63081854) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID63081854
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2(c3ccccc3)CCOCC2)s1
InChIInChI=1S/C15H15NO3S/c17-13(18)12-10-16-14(20-12)15(6-8-19-9-7-15)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
InChIKeyBOPTYLOEURTECO-UHFFFAOYSA-N
XLogP2.94
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid (CID 63081854) is 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2(c3ccccc3)CCOCC2)s1.
What is the InChIKey of 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is BOPTYLOEURTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-13(18)12-10-16-14(20-12)15(6-8-19-9-7-15)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18).
What are the key properties of 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyloxan-4-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63081854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).