5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole

C26H23N5O4S2 — CID 42666953

IUPAC5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc(-c2nc3sccn3c2CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C26H23N5O4S2/c32-31(33)22-8-5-20(6-9-22)25-24(30-15-16-36-26(30)27-25)18-28-11-13-29(14-12-28)37(34,35)23-10-7-19-3-1-2-4-21(19)17-23/h1-10,15-17H,11-14,18H2
InChIKeyIEQWPGAFKSTIEC-UHFFFAOYSA-N
MW533.64 g/mol
LogP4.63
Rot. Bonds6

About 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole

5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 42666953) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
PubChem CID42666953
Molecular FormulaC26H23N5O4S2
Molecular Weight533.64 g/mol
Exact Mass533.12
IUPAC Name5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
SMILESO=[N+]([O-])c1ccc(-c2nc3sccn3c2CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C26H23N5O4S2/c32-31(33)22-8-5-20(6-9-22)25-24(30-15-16-36-26(30)27-25)18-28-11-13-29(14-12-28)37(34,35)23-10-7-19-3-1-2-4-21(19)17-23/h1-10,15-17H,11-14,18H2
InChIKeyIEQWPGAFKSTIEC-UHFFFAOYSA-N
XLogP4.63
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-chloro-1-[4-[[6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 42803283
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 83275417
6-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 91635551
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467161
1-naphthalen-2-ylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 90481345
5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
CID 139191662
2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-thiophen-2-yl-1,3-thiazole
CID 30463865
1-[(2,6-dichlorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1282318
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
2-methyl-1-[4-[[2-(4-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42809710
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4833168

Frequently Asked Questions

What is the IUPAC name of 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole (CID 42666953) is 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1ccc(-c2nc3sccn3c2CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is IEQWPGAFKSTIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c32-31(33)22-8-5-20(6-9-22)25-24(30-15-16-36-26(30)27-25)18-28-11-13-29(14-12-28)37(34,35)23-10-7-19-3-1-2-4-21(19)17-23/h1-10,15-17H,11-14,18H2.
What are the key properties of 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole?
5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 533.64 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 42666953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).