tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol

C35H38N8O7S2 — CID 157488923

IUPACtert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol
SMILESCC(C)(C)OC(=O)N1CCN(CCc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1.O=[N+]([O-])c1ccccc1-c1cn2c(CCO)csc2n1
InChIInChI=1S/C22H27N5O4S.C13H11N3O3S/c1-22(2,3)31-21(28)25-12-10-24(11-13-25)9-8-16-15-32-20-23-18(14-26(16)20)17-6-4-5-7-19(17)27(29)30;17-6-5-9-8-20-13-14-11(7-15(9)13)10-3-1-2-4-12(10)16(18)19/h4-7,14-15H,8-13H2,1-3H3;1-4,7-8,17H,5-6H2
InChIKeyBXARSMCNIPEFCD-UHFFFAOYSA-N
MW746.87 g/mol
LogP6.57
Rot. Bonds9

About tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol

tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol (PubChem CID 157488923) has the molecular formula C35H38N8O7S2 and a molecular weight of 746.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol
PubChem CID157488923
Molecular FormulaC35H38N8O7S2
Molecular Weight746.87 g/mol
Exact Mass746.23
IUPAC Nametert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol
SMILESCC(C)(C)OC(=O)N1CCN(CCc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1.O=[N+]([O-])c1ccccc1-c1cn2c(CCO)csc2n1
InChIInChI=1S/C22H27N5O4S.C13H11N3O3S/c1-22(2,3)31-21(28)25-12-10-24(11-13-25)9-8-16-15-32-20-23-18(14-26(16)20)17-6-4-5-7-19(17)27(29)30;17-6-5-9-8-20-13-14-11(7-15(9)13)10-3-1-2-4-12(10)16(18)19/h4-7,14-15H,8-13H2,1-3H3;1-4,7-8,17H,5-6H2
InChIKeyBXARSMCNIPEFCD-UHFFFAOYSA-N
XLogP6.57
TPSA173.89 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]piperazine-1-carboxylate
CID 25232525
N-methyl-N-[[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]butan-1-amine
CID 143409702
tert-butyl 4-[[3-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate
CID 59680103
tert-butyl 4-[[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]methyl]piperazine-1-carboxylate;ethane
CID 143409782
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[(8-hydroxy-7-nitroquinolin-3-yl)methyl]piperazine-1-carboxylate
CID 166150226
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[[3-(2-aminoprop-2-enyl)imidazo[2,1-b][1,3]thiazol-6-yl]methyl]piperazine-1-carboxylate;ethane;prop-1-ene
CID 143409245
tert-butyl 4-[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol?
The IUPAC name of tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol (CID 157488923) is tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol.
What is the SMILES notation for tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol?
The canonical SMILES for tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol is CC(C)(C)OC(=O)N1CCN(CCc2csc3nc(-c4ccccc4[N+](=O)[O-])cn23)CC1.O=[N+]([O-])c1ccccc1-c1cn2c(CCO)csc2n1.
What is the InChIKey of tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol?
The InChIKey is BXARSMCNIPEFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S.C13H11N3O3S/c1-22(2,3)31-21(28)25-12-10-24(11-13-25)9-8-16-15-32-20-23-18(14-26(16)20)17-6-4-5-7-19(17)27(29)30;17-6-5-9-8-20-13-14-11(7-15(9)13)10-3-1-2-4-12(10)16(18)19/h4-7,14-15H,8-13H2,1-3H3;1-4,7-8,17H,5-6H2.
What are the key properties of tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol?
tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol has a molecular weight of 746.87 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]piperazine-1-carboxylate;2-[6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanol is sourced from PubChem (CID 157488923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).