2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

C20H21F3N2O5S — CID 70656394

IUPAC2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(F)CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(28)25-16-14(17(26)27)24-15(31-16)13-11(21)8-10(9-12(13)22)20(23)4-6-29-7-5-20/h8-9H,4-7H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyOWGSZFZREXLNII-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.11
Rot. Bonds4

About 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid

2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 70656394) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID70656394
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(F)CCOCC3)cc2F)nc1C(=O)O
InChIInChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(28)25-16-14(17(26)27)24-15(31-16)13-11(21)8-10(9-12(13)22)20(23)4-6-29-7-5-20/h8-9H,4-7H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyOWGSZFZREXLNII-UHFFFAOYSA-N
XLogP5.11
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 70656394) is 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(F)CCOCC3)cc2F)nc1C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is OWGSZFZREXLNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-19(2,3)30-18(28)25-16-14(17(26)27)24-15(31-16)13-11(21)8-10(9-12(13)22)20(23)4-6-29-7-5-20/h8-9H,4-7H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 458.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70656394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).