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

C18H18F2N2O6S — CID 90043963

IUPAC2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(O)COC3)cc2F)nc1C(=O)O
InChIInChI=1S/C18H18F2N2O6S/c1-17(2,3)28-16(25)22-14-12(15(23)24)21-13(29-14)11-9(19)4-8(5-10(11)20)18(26)6-27-7-18/h4-5,26H,6-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyMEXAGKJVMAFSMV-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.35
Rot. Bonds4

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

2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 90043963) has the molecular formula C18H18F2N2O6S and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID90043963
Molecular FormulaC18H18F2N2O6S
Molecular Weight428.41 g/mol
Exact Mass428.09
IUPAC Name2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2c(F)cc(C3(O)COC3)cc2F)nc1C(=O)O
InChIInChI=1S/C18H18F2N2O6S/c1-17(2,3)28-16(25)22-14-12(15(23)24)21-13(29-14)11-9(19)4-8(5-10(11)20)18(26)6-27-7-18/h4-5,26H,6-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyMEXAGKJVMAFSMV-UHFFFAOYSA-N
XLogP3.35
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 90043963) is 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-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-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-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(O)COC3)cc2F)nc1C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MEXAGKJVMAFSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O6S/c1-17(2,3)28-16(25)22-14-12(15(23)24)21-13(29-14)11-9(19)4-8(5-10(11)20)18(26)6-27-7-18/h4-5,26H,6-7H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90043963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).