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

C18H13ClN4O3S — CID 40506460

IUPAC2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O3S/c19-15-9-13(23(25)26)5-6-14(15)17(24)20-12-3-1-11(2-4-12)16-10-22-7-8-27-18(22)21-16/h1-6,9-10H,7-8H2,(H,20,24)
InChIKeyHEVSXEBEWRPJEV-UHFFFAOYSA-N
MW400.85 g/mol
LogP4.47
Rot. Bonds4

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

2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide (PubChem CID 40506460) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide
PubChem CID40506460
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O3S/c19-15-9-13(23(25)26)5-6-14(15)17(24)20-12-3-1-11(2-4-12)16-10-22-7-8-27-18(22)21-16/h1-6,9-10H,7-8H2,(H,20,24)
InChIKeyHEVSXEBEWRPJEV-UHFFFAOYSA-N
XLogP4.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide
CID 41427391
2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 40506421
4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide
CID 40506251
2-chloro-4-nitro-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795566
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073
2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872991
2-chloro-4-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2988054
2-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide (CID 40506460) is 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide is O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide?
The InChIKey is HEVSXEBEWRPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-15-9-13(23(25)26)5-6-14(15)17(24)20-12-3-1-11(2-4-12)16-10-22-7-8-27-18(22)21-16/h1-6,9-10H,7-8H2,(H,20,24).
What are the key properties of 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide has a molecular weight of 400.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 40506460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).