6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

C15H8F3N3O4S — CID 82035782

IUPAC6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESO=C1COc2ccc(-c3cn4c(C(F)(F)F)c(C(=O)O)sc4n3)cc2N1
InChIInChI=1S/C15H8F3N3O4S/c16-15(17,18)12-11(13(23)24)26-14-20-8(4-21(12)14)6-1-2-9-7(3-6)19-10(22)5-25-9/h1-4H,5H2,(H,19,22)(H,23,24)
InChIKeyILOJBCCWQSAOIT-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.11
Rot. Bonds2

About 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 82035782) has the molecular formula C15H8F3N3O4S and a molecular weight of 383.31 g/mol. Its IUPAC name is 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
PubChem CID82035782
Molecular FormulaC15H8F3N3O4S
Molecular Weight383.31 g/mol
Exact Mass383.02
IUPAC Name6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
SMILESO=C1COc2ccc(-c3cn4c(C(F)(F)F)c(C(=O)O)sc4n3)cc2N1
InChIInChI=1S/C15H8F3N3O4S/c16-15(17,18)12-11(13(23)24)26-14-20-8(4-21(12)14)6-1-2-9-7(3-6)19-10(22)5-25-9/h1-4H,5H2,(H,19,22)(H,23,24)
InChIKeyILOJBCCWQSAOIT-UHFFFAOYSA-N
XLogP3.11
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 82035782) is 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is O=C1COc2ccc(-c3cn4c(C(F)(F)F)c(C(=O)O)sc4n3)cc2N1.
What is the InChIKey of 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
The InChIKey is ILOJBCCWQSAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4S/c16-15(17,18)12-11(13(23)24)26-14-20-8(4-21(12)14)6-1-2-9-7(3-6)19-10(22)5-25-9/h1-4H,5H2,(H,19,22)(H,23,24).
What are the key properties of 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid?
6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 383.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 82035782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).