[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate

C15H13F2NO2S — CID 154869678

IUPAC[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate
SMILESC[C@@H]1[C@@H](COC(=O)c2nc(-c3ccccc3)cs2)C1(F)F
InChIInChI=1S/C15H13F2NO2S/c1-9-11(15(9,16)17)7-20-14(19)13-18-12(8-21-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyBPHZIMPDZDXWKF-MWLCHTKSSA-N
MW309.34 g/mol
LogP3.87
Rot. Bonds4

About [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate

[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 154869678) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID154869678
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate
SMILESC[C@@H]1[C@@H](COC(=O)c2nc(-c3ccccc3)cs2)C1(F)F
InChIInChI=1S/C15H13F2NO2S/c1-9-11(15(9,16)17)7-20-14(19)13-18-12(8-21-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyBPHZIMPDZDXWKF-MWLCHTKSSA-N
XLogP3.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate (CID 154869678) is [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate is C[C@@H]1[C@@H](COC(=O)c2nc(-c3ccccc3)cs2)C1(F)F.
What is the InChIKey of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is BPHZIMPDZDXWKF-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-9-11(15(9,16)17)7-20-14(19)13-18-12(8-21-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11-/m1/s1.
What are the key properties of [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate?
[(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-2,2-difluoro-3-methylcyclopropyl]methyl 4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 154869678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).