N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide

C18H13N5O5S — CID 41427391

IUPACN-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O5S/c24-17(12-7-14(22(25)26)9-15(8-12)23(27)28)19-13-3-1-11(2-4-13)16-10-21-5-6-29-18(21)20-16/h1-4,7-10H,5-6H2,(H,19,24)
InChIKeyGIJICLGQXUUPJL-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.72
Rot. Bonds5

About N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide

N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 41427391) has the molecular formula C18H13N5O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID41427391
Molecular FormulaC18H13N5O5S
Molecular Weight411.40 g/mol
Exact Mass411.06
IUPAC NameN-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N5O5S/c24-17(12-7-14(22(25)26)9-15(8-12)23(27)28)19-13-3-1-11(2-4-13)16-10-21-5-6-29-18(21)20-16/h1-4,7-10H,5-6H2,(H,19,24)
InChIKeyGIJICLGQXUUPJL-UHFFFAOYSA-N
XLogP3.72
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide
CID 40506460
2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 40506421
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 40506233
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
2-(4-bromophenyl)-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]acetamide
CID 18562205
N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 71962264
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-[2-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 121148230
N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-6-oxodiazinane-3-carboxamide
CID 75118982
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
6-(4-iodophenyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole;hydrobromide
CID 158709331
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide (CID 41427391) is N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide is O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is GIJICLGQXUUPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5S/c24-17(12-7-14(22(25)26)9-15(8-12)23(27)28)19-13-3-1-11(2-4-13)16-10-21-5-6-29-18(21)20-16/h1-4,7-10H,5-6H2,(H,19,24).
What are the key properties of N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide?
N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 411.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 41427391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).