tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine

C27H31FN4O4S — CID 170717075

IUPACtert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
SMILESCN.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)cn12
InChIInChI=1S/C26H26FN3O4S.CH5N/c1-26(2,3)34-25(32)29-9-5-6-20(29)15-7-8-17(18(27)10-15)19-13-30-21-12-22(33-4)16(14-31)11-23(21)35-24(30)28-19;1-2/h7-8,10-14,20H,5-6,9H2,1-4H3;2H2,1H3
InChIKeyYFMYQQFICLPLBB-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine

tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine (PubChem CID 170717075) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
PubChem CID170717075
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Nametert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine
SMILESCN.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)cn12
InChIInChI=1S/C26H26FN3O4S.CH5N/c1-26(2,3)34-25(32)29-9-5-6-20(29)15-7-8-17(18(27)10-15)19-13-30-21-12-22(33-4)16(14-31)11-23(21)35-24(30)28-19;1-2/h7-8,10-14,20H,5-6,9H2,1-4H3;2H2,1H3
InChIKeyYFMYQQFICLPLBB-UHFFFAOYSA-N
XLogP5.82
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717037
tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717120
tert-butyl 2-[2,3-difluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;3-(4-fluoropiperidin-1-yl)-N-methylpropan-1-amine
CID 170717131
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
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834
ethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 177120604
ethyl 2-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
CID 164571896
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716959
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine?
The IUPAC name of tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine (CID 170717075) is tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine is CN.COc1cc2c(cc1C=O)sc1nc(-c3ccc(C4CCCN4C(=O)OC(C)(C)C)cc3F)cn12.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine?
The InChIKey is YFMYQQFICLPLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S.CH5N/c1-26(2,3)34-25(32)29-9-5-6-20(29)15-7-8-17(18(27)10-15)19-13-30-21-12-22(33-4)16(14-31)11-23(21)35-24(30)28-19;1-2/h7-8,10-14,20H,5-6,9H2,1-4H3;2H2,1H3.
What are the key properties of tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine?
tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine has a molecular weight of 526.63 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-(6-formyl-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]pyrrolidine-1-carboxylate;methanamine is sourced from PubChem (CID 170717075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).