tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

C30H33FN4O4S — CID 170717116

IUPACtert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(-c2cn3c(n2)sc2cc(NC(=O)C4CCOCC4)ccc23)c(F)c1
InChIInChI=1S/C30H33FN4O4S/c1-30(2,3)39-29(37)34-12-4-5-24(34)19-6-8-21(22(31)15-19)23-17-35-25-9-7-20(16-26(25)40-28(35)33-23)32-27(36)18-10-13-38-14-11-18/h6-9,15-18,24H,4-5,10-14H2,1-3H3,(H,32,36)
InChIKeyHNLHTLNENJJAFL-UHFFFAOYSA-N
MW564.68 g/mol
LogP6.79
Rot. Bonds4

About tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 170717116) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
PubChem CID170717116
Molecular FormulaC30H33FN4O4S
Molecular Weight564.68 g/mol
Exact Mass564.22
IUPAC Nametert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(-c2cn3c(n2)sc2cc(NC(=O)C4CCOCC4)ccc23)c(F)c1
InChIInChI=1S/C30H33FN4O4S/c1-30(2,3)39-29(37)34-12-4-5-24(34)19-6-8-21(22(31)15-19)23-17-35-25-9-7-20(16-26(25)40-28(35)33-23)32-27(36)18-10-13-38-14-11-18/h6-9,15-18,24H,4-5,10-14H2,1-3H3,(H,32,36)
InChIKeyHNLHTLNENJJAFL-UHFFFAOYSA-N
XLogP6.79
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate (CID 170717116) is tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(-c2cn3c(n2)sc2cc(NC(=O)C4CCOCC4)ccc23)c(F)c1.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is HNLHTLNENJJAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-30(2,3)39-29(37)34-12-4-5-24(34)19-6-8-21(22(31)15-19)23-17-35-25-9-7-20(16-26(25)40-28(35)33-23)32-27(36)18-10-13-38-14-11-18/h6-9,15-18,24H,4-5,10-14H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170717116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).