2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride

C13H12ClN7O2S — CID 54612616

IUPAC2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12
InChIInChI=1S/C13H11N7O2S.ClH/c14-12(15)18-16-7-10-11(17-13-19(10)4-5-23-13)8-2-1-3-9(6-8)20(21)22;/h1-7H,(H4,14,15,18);1H/b16-7-;
InChIKeyIRWMHTWBYYUWMR-GBKTVRHWSA-N
MW365.81 g/mol
LogP2.00
Rot. Bonds4

About 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride

2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride (PubChem CID 54612616) has the molecular formula C13H12ClN7O2S and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride
PubChem CID54612616
Molecular FormulaC13H12ClN7O2S
Molecular Weight365.81 g/mol
Exact Mass365.05
IUPAC Name2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12
InChIInChI=1S/C13H11N7O2S.ClH/c14-12(15)18-16-7-10-11(17-13-19(10)4-5-23-13)8-2-1-3-9(6-8)20(21)22;/h1-7H,(H4,14,15,18);1H/b16-7-;
InChIKeyIRWMHTWBYYUWMR-GBKTVRHWSA-N
XLogP2.00
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride (CID 54612616) is 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12.
What is the InChIKey of 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride?
The InChIKey is IRWMHTWBYYUWMR-GBKTVRHWSA-N. The full InChI is InChI=1S/C13H11N7O2S.ClH/c14-12(15)18-16-7-10-11(17-13-19(10)4-5-23-13)8-2-1-3-9(6-8)20(21)22;/h1-7H,(H4,14,15,18);1H/b16-7-;.
What are the key properties of 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride?
2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride has a molecular weight of 365.81 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54612616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).