2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid

C13H11F3N2O5S2 — CID 87546121

IUPAC2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H11F3N2O5S2/c1-7-4-9(23-13(14,15)16)2-3-10(7)25(21,22)18-12-17-8(6-24-12)5-11(19)20/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCUKUZNPETZENQP-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87546121) has the molecular formula C13H11F3N2O5S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87546121
Molecular FormulaC13H11F3N2O5S2
Molecular Weight396.37 g/mol
Exact Mass396.01
IUPAC Name2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCc1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H11F3N2O5S2/c1-7-4-9(23-13(14,15)16)2-3-10(7)25(21,22)18-12-17-8(6-24-12)5-11(19)20/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCUKUZNPETZENQP-UHFFFAOYSA-N
XLogP2.78
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid (CID 87546121) is 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid is Cc1cc(OC(F)(F)F)ccc1S(=O)(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CUKUZNPETZENQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S2/c1-7-4-9(23-13(14,15)16)2-3-10(7)25(21,22)18-12-17-8(6-24-12)5-11(19)20/h2-4,6H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 396.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-methyl-4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87546121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).