tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole

C21H27N5O4S — CID 160541989

IUPACtert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1csc2nc(CN3CCNCC3)cn12
InChIInChI=1S/C16H17N5O2S.C5H10O2/c22-21(23)14-4-2-1-3-13(14)15-11-24-16-18-12(10-20(15)16)9-19-7-5-17-6-8-19;1-5(2,3)7-4-6/h1-4,10-11,17H,5-9H2;4H,1-3H3
InChIKeyQWXCXWRLUOCGLY-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole

tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 160541989) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Nametert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
PubChem CID160541989
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Nametert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1csc2nc(CN3CCNCC3)cn12
InChIInChI=1S/C16H17N5O2S.C5H10O2/c22-21(23)14-4-2-1-3-13(14)15-11-24-16-18-12(10-20(15)16)9-19-7-5-17-6-8-19;1-5(2,3)7-4-6/h1-4,10-11,17H,5-9H2;4H,1-3H3
InChIKeyQWXCXWRLUOCGLY-UHFFFAOYSA-N
XLogP3.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole (CID 160541989) is tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole is CC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1csc2nc(CN3CCNCC3)cn12.
What is the InChIKey of tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is QWXCXWRLUOCGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S.C5H10O2/c22-21(23)14-4-2-1-3-13(14)15-11-24-16-18-12(10-20(15)16)9-19-7-5-17-6-8-19;1-5(2,3)7-4-6/h1-4,10-11,17H,5-9H2;4H,1-3H3.
What are the key properties of tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole?
tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 445.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-(2-nitrophenyl)-6-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 160541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).