methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate

C17H18FN3O5S2 — CID 11201162

IUPACmethyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C17H18FN3O5S2/c1-9-14(10-4-5-13(12(18)6-10)28(3,24)25)27-16(19-9)20-17(23)21-7-11(8-21)15(22)26-2/h4-6,11H,7-8H2,1-3H3,(H,19,20,23)
InChIKeyJGYHNAGFCRUSFI-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate

methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate (PubChem CID 11201162) has the molecular formula C17H18FN3O5S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate
PubChem CID11201162
Molecular FormulaC17H18FN3O5S2
Molecular Weight427.48 g/mol
Exact Mass427.07
IUPAC Namemethyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1
InChIInChI=1S/C17H18FN3O5S2/c1-9-14(10-4-5-13(12(18)6-10)28(3,24)25)27-16(19-9)20-17(23)21-7-11(8-21)15(22)26-2/h4-6,11H,7-8H2,1-3H3,(H,19,20,23)
InChIKeyJGYHNAGFCRUSFI-UHFFFAOYSA-N
XLogP2.30
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate (CID 11201162) is methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate is COC(=O)C1CN(C(=O)Nc2nc(C)c(-c3ccc(S(C)(=O)=O)c(F)c3)s2)C1.
What is the InChIKey of methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate?
The InChIKey is JGYHNAGFCRUSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S2/c1-9-14(10-4-5-13(12(18)6-10)28(3,24)25)27-16(19-9)20-17(23)21-7-11(8-21)15(22)26-2/h4-6,11H,7-8H2,1-3H3,(H,19,20,23).
What are the key properties of methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate?
methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl]azetidine-3-carboxylate is sourced from PubChem (CID 11201162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).