methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate

C18H21FN2O4S — CID 163216916

IUPACmethyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(OC[C@@H]2COCCN2C)cc(-c2ncc(C)s2)c1F
InChIInChI=1S/C18H21FN2O4S/c1-11-8-20-17(26-11)14-6-13(7-15(16(14)19)18(22)23-3)25-10-12-9-24-5-4-21(12)2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyKKNBPWWXHMTRGY-LBPRGKRZSA-N
MW380.44 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate

methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate (PubChem CID 163216916) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate
PubChem CID163216916
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(OC[C@@H]2COCCN2C)cc(-c2ncc(C)s2)c1F
InChIInChI=1S/C18H21FN2O4S/c1-11-8-20-17(26-11)14-6-13(7-15(16(14)19)18(22)23-3)25-10-12-9-24-5-4-21(12)2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1
InChIKeyKKNBPWWXHMTRGY-LBPRGKRZSA-N
XLogP2.75
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate?
The IUPAC name of methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate (CID 163216916) is methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate is COC(=O)c1cc(OC[C@@H]2COCCN2C)cc(-c2ncc(C)s2)c1F.
What is the InChIKey of methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate?
The InChIKey is KKNBPWWXHMTRGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-11-8-20-17(26-11)14-6-13(7-15(16(14)19)18(22)23-3)25-10-12-9-24-5-4-21(12)2/h6-8,12H,4-5,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate?
methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate has a molecular weight of 380.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[(3S)-4-methylmorpholin-3-yl]methoxy]-3-(5-methyl-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 163216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).