methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate

C16H16F2N2O4S — CID 86726651

IUPACmethyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2c(F)cccc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H16F2N2O4S/c1-16(2,3)24-15(22)20-13-11(14(21)23-4)19-12(25-13)10-8(17)6-5-7-9(10)18/h5-7H,1-4H3,(H,20,22)
InChIKeyFCTSCNKIZHMSRS-UHFFFAOYSA-N
MW370.38 g/mol
LogP4.22
Rot. Bonds3

About methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate

methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 86726651) has the molecular formula C16H16F2N2O4S and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
PubChem CID86726651
Molecular FormulaC16H16F2N2O4S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Namemethyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2c(F)cccc2F)sc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H16F2N2O4S/c1-16(2,3)24-15(22)20-13-11(14(21)23-4)19-12(25-13)10-8(17)6-5-7-9(10)18/h5-7H,1-4H3,(H,20,22)
InChIKeyFCTSCNKIZHMSRS-UHFFFAOYSA-N
XLogP4.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate (CID 86726651) is methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2c(F)cccc2F)sc1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is FCTSCNKIZHMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O4S/c1-16(2,3)24-15(22)20-13-11(14(21)23-4)19-12(25-13)10-8(17)6-5-7-9(10)18/h5-7H,1-4H3,(H,20,22).
What are the key properties of methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate?
methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86726651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).