2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine

C19H17N7O4S — CID 54771592

IUPAC2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N
InChIInChI=1S/C19H17N7O4S/c1-29-14-8-12(26(27)28)15(30-2)7-10(14)17-13(9-22-24-18(20)21)25-11-5-3-4-6-16(11)31-19(25)23-17/h3-9H,1-2H3,(H4,20,21,24)/b22-9+
InChIKeyVPSBHQARHFYOPL-LSFURLLWSA-N
MW439.46 g/mol
LogP2.75
Rot. Bonds6

About 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine

2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine (PubChem CID 54771592) has the molecular formula C19H17N7O4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine
PubChem CID54771592
Molecular FormulaC19H17N7O4S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N
InChIInChI=1S/C19H17N7O4S/c1-29-14-8-12(26(27)28)15(30-2)7-10(14)17-13(9-22-24-18(20)21)25-11-5-3-4-6-16(11)31-19(25)23-17/h3-9H,1-2H3,(H4,20,21,24)/b22-9+
InChIKeyVPSBHQARHFYOPL-LSFURLLWSA-N
XLogP2.75
TPSA155.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[(E)-[6-(2,4-dimethoxy-5-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
CID 11270237
2-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 118705656
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124630948
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
2-amino-N-(4-methoxy-3-nitrophenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115643
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 11233079
4-hydroxy-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-iminoquinoxaline-2-carboximidamide
CID 135909251
2-[(E)-[2-chloro-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
CID 57393798
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
4-methoxy-2-nitro-5-pyridin-2-ylbenzamide
CID 18768465

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine (CID 54771592) is 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine is COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc3ccccc3n2c1/C=N/N=C(N)N.
What is the InChIKey of 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine?
The InChIKey is VPSBHQARHFYOPL-LSFURLLWSA-N. The full InChI is InChI=1S/C19H17N7O4S/c1-29-14-8-12(26(27)28)15(30-2)7-10(14)17-13(9-22-24-18(20)21)25-11-5-3-4-6-16(11)31-19(25)23-17/h3-9H,1-2H3,(H4,20,21,24)/b22-9+.
What are the key properties of 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine?
2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine has a molecular weight of 439.46 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methylideneamino]guanidine is sourced from PubChem (CID 54771592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).