methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate

C19H18FN3O2S2 — CID 144559681

IUPACmethyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCSCC4)nc23)n1
InChIInChI=1S/C19H18FN3O2S2/c1-25-18(24)15-4-2-3-14(21-15)10-12-9-13(20)11-16-17(12)22-19(27-16)23-5-7-26-8-6-23/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLPHHFXFMHQJDFJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.76
Rot. Bonds4

About methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate

methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate (PubChem CID 144559681) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
PubChem CID144559681
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Namemethyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCSCC4)nc23)n1
InChIInChI=1S/C19H18FN3O2S2/c1-25-18(24)15-4-2-3-14(21-15)10-12-9-13(20)11-16-17(12)22-19(27-16)23-5-7-26-8-6-23/h2-4,9,11H,5-8,10H2,1H3
InChIKeyLPHHFXFMHQJDFJ-UHFFFAOYSA-N
XLogP3.76
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate (CID 144559681) is methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2cc(F)cc3sc(N4CCSCC4)nc23)n1.
What is the InChIKey of methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
The InChIKey is LPHHFXFMHQJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-25-18(24)15-4-2-3-14(21-15)10-12-9-13(20)11-16-17(12)22-19(27-16)23-5-7-26-8-6-23/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate?
methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 144559681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).