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

C18H13ClN4O3S — CID 40506251

IUPAC4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN4O3S/c19-14-5-4-12(9-16(14)23(25)26)17(24)20-13-3-1-2-11(8-13)15-10-22-6-7-27-18(22)21-15/h1-5,8-10H,6-7H2,(H,20,24)
InChIKeyFYBFXSDUFSBUEW-UHFFFAOYSA-N
MW400.85 g/mol
LogP4.47
Rot. Bonds4

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

4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide (PubChem CID 40506251) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide
PubChem CID40506251
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13ClN4O3S/c19-14-5-4-12(9-16(14)23(25)26)17(24)20-13-3-1-2-11(8-13)15-10-22-6-7-27-18(22)21-15/h1-5,8-10H,6-7H2,(H,20,24)
InChIKeyFYBFXSDUFSBUEW-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-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 40506233
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3,5-dinitrobenzamide
CID 41427391
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 121031180
5-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-methoxybenzamide
CID 40506234
2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-4-nitrobenzamide
CID 40506460
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-methoxyacetamide
CID 40506262
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
CID 40506211
3,4-dichloro-N-[2-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 121148306
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 121031113
2-chloro-N-[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]benzamide
CID 40506421
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide (CID 40506251) is 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide is O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide?
The InChIKey is FYBFXSDUFSBUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-14-5-4-12(9-16(14)23(25)26)17(24)20-13-3-1-2-11(8-13)15-10-22-6-7-27-18(22)21-15/h1-5,8-10H,6-7H2,(H,20,24).
What are the key properties of 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide?
4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-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 4-chloro-N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 40506251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).