tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C18H21FN2O2S — CID 22595871

IUPACtert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1C=C(c2nc3c(F)cccc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21FN2O2S/c1-11-10-12(8-9-21(11)17(22)23-18(2,3)4)16-20-15-13(19)6-5-7-14(15)24-16/h5-7,10-11H,8-9H2,1-4H3
InChIKeyFPOJLTAGCFLION-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 22595871) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID22595871
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Nametert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1C=C(c2nc3c(F)cccc3s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H21FN2O2S/c1-11-10-12(8-9-21(11)17(22)23-18(2,3)4)16-20-15-13(19)6-5-7-14(15)24-16/h5-7,10-11H,8-9H2,1-4H3
InChIKeyFPOJLTAGCFLION-UHFFFAOYSA-N
XLogP4.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 22595871) is tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1C=C(c2nc3c(F)cccc3s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FPOJLTAGCFLION-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-11-10-12(8-9-21(11)17(22)23-18(2,3)4)16-20-15-13(19)6-5-7-14(15)24-16/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-1,3-benzothiazol-2-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22595871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).