2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

C11H8F2N2O2S — CID 80571461

IUPAC2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cc(F)ccc2F)s1
InChIInChI=1S/C11H8F2N2O2S/c12-7-1-2-8(13)6(3-7)4-14-11-15-5-9(18-11)10(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17)
InChIKeyQUSMATKFNIFGIN-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.73
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid

2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571461) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571461
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cc(F)ccc2F)s1
InChIInChI=1S/C11H8F2N2O2S/c12-7-1-2-8(13)6(3-7)4-14-11-15-5-9(18-11)10(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17)
InChIKeyQUSMATKFNIFGIN-UHFFFAOYSA-N
XLogP2.73
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid (CID 80571461) is 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCc2cc(F)ccc2F)s1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QUSMATKFNIFGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c12-7-1-2-8(13)6(3-7)4-14-11-15-5-9(18-11)10(16)17/h1-3,5H,4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid?
2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).