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

C22H29N5O4S — CID 160960674

IUPACtert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1cn2c(CCN3CCNCC3)csc2n1
InChIInChI=1S/C17H19N5O2S.C5H10O2/c23-22(24)16-4-2-1-3-14(16)15-11-21-13(12-25-17(21)19-15)5-8-20-9-6-18-7-10-20;1-5(2,3)7-4-6/h1-4,11-12,18H,5-10H2;4H,1-3H3
InChIKeySWYVILMCBJLRPR-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.38
Rot. Bonds6

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

tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 160960674) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Nametert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole
PubChem CID160960674
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Nametert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1cn2c(CCN3CCNCC3)csc2n1
InChIInChI=1S/C17H19N5O2S.C5H10O2/c23-22(24)16-4-2-1-3-14(16)15-11-21-13(12-25-17(21)19-15)5-8-20-9-6-18-7-10-20;1-5(2,3)7-4-6/h1-4,11-12,18H,5-10H2;4H,1-3H3
InChIKeySWYVILMCBJLRPR-UHFFFAOYSA-N
XLogP3.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.38
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;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole (CID 160960674) is tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole is CC(C)(C)OC=O.O=[N+]([O-])c1ccccc1-c1cn2c(CCN3CCNCC3)csc2n1.
What is the InChIKey of tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is SWYVILMCBJLRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S.C5H10O2/c23-22(24)16-4-2-1-3-14(16)15-11-21-13(12-25-17(21)19-15)5-8-20-9-6-18-7-10-20;1-5(2,3)7-4-6/h1-4,11-12,18H,5-10H2;4H,1-3H3.
What are the key properties of tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole?
tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 459.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;6-(2-nitrophenyl)-3-(2-piperazin-1-ylethyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 160960674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).