methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

C23H23F2N3O3S — CID 56929048

IUPACmethyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F2N3O3S/c1-23(2,21(29)31-3)11-10-20-26-13-19(32-20)14-4-7-16(8-5-14)27-22(30)28-18-9-6-15(24)12-17(18)25/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,30)
InChIKeyGGUMOXZEEFWVED-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.86
Rot. Bonds7

About methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 56929048) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
PubChem CID56929048
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Namemethyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)s1
InChIInChI=1S/C23H23F2N3O3S/c1-23(2,21(29)31-3)11-10-20-26-13-19(32-20)14-4-7-16(8-5-14)27-22(30)28-18-9-6-15(24)12-17(18)25/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,30)
InChIKeyGGUMOXZEEFWVED-UHFFFAOYSA-N
XLogP5.86
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (CID 56929048) is methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)s1.
What is the InChIKey of methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is GGUMOXZEEFWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-23(2,21(29)31-3)11-10-20-26-13-19(32-20)14-4-7-16(8-5-14)27-22(30)28-18-9-6-15(24)12-17(18)25/h4-9,12-13H,10-11H2,1-3H3,(H2,27,28,30).
What are the key properties of methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 459.52 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 56929048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).