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

C16H16F2N2O5S — CID 67437001

IUPAC2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(F)c(-c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)c1F
InChIInChI=1S/C16H16F2N2O5S/c1-16(2,3)25-15(23)20-13-11(14(21)22)19-12(26-13)9-7(17)5-6-8(24-4)10(9)18/h5-6H,1-4H3,(H,20,23)(H,21,22)
InChIKeyZVMCZSCIWHANJK-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.14
Rot. Bonds4

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

2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 67437001) has the molecular formula C16H16F2N2O5S and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID67437001
Molecular FormulaC16H16F2N2O5S
Molecular Weight386.38 g/mol
Exact Mass386.07
IUPAC Name2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(F)c(-c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)c1F
InChIInChI=1S/C16H16F2N2O5S/c1-16(2,3)25-15(23)20-13-11(14(21)22)19-12(26-13)9-7(17)5-6-8(24-4)10(9)18/h5-6H,1-4H3,(H,20,23)(H,21,22)
InChIKeyZVMCZSCIWHANJK-UHFFFAOYSA-N
XLogP4.14
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.14
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-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid (CID 67437001) is 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is COc1ccc(F)c(-c2nc(C(=O)O)c(NC(=O)OC(C)(C)C)s2)c1F.
What is the InChIKey of 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZVMCZSCIWHANJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O5S/c1-16(2,3)25-15(23)20-13-11(14(21)22)19-12(26-13)9-7(17)5-6-8(24-4)10(9)18/h5-6H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid?
2-(2,6-difluoro-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 386.38 g/mol, XLogP of 4.14, 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-3-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67437001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).