[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine

C13H12N4O3S — CID 115331283

IUPAC[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2cn3ccsc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c14-6-9-1-2-12(11(5-9)17(18)19)20-8-10-7-16-3-4-21-13(16)15-10/h1-5,7H,6,8,14H2
InChIKeyGBEGXTTXFYSWOE-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.34
Rot. Bonds5

About [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine

[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine (PubChem CID 115331283) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine
PubChem CID115331283
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine
SMILESNCc1ccc(OCc2cn3ccsc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c14-6-9-1-2-12(11(5-9)17(18)19)20-8-10-7-16-3-4-21-13(16)15-10/h1-5,7H,6,8,14H2
InChIKeyGBEGXTTXFYSWOE-UHFFFAOYSA-N
XLogP2.34
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-bromo-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 115331341
[2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-5-nitrophenyl]methanol
CID 115332158
6-[(2-bromo-5-nitrophenoxy)methyl]imidazo[2,1-b][1,3]thiazole
CID 103013389
[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 61487544
[5-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 115331284
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[3,5-dibromo-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]methanamine
CID 107741325
5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)benzoic acid
CID 115331935
7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7473319
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2500347
1-[5-bromo-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)phenyl]ethanone
CID 78942887

Frequently Asked Questions

What is the IUPAC name of [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine?
The IUPAC name of [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine (CID 115331283) is [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine?
The canonical SMILES for [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine is NCc1ccc(OCc2cn3ccsc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine?
The InChIKey is GBEGXTTXFYSWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c14-6-9-1-2-12(11(5-9)17(18)19)20-8-10-7-16-3-4-21-13(16)15-10/h1-5,7H,6,8,14H2.
What are the key properties of [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine?
[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine has a molecular weight of 304.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine is sourced from PubChem (CID 115331283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).