2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine

C16H17N7O4S — CID 11751027

IUPAC2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)cn2c1/C=N/N=C(N)N
InChIInChI=1S/C16H17N7O4S/c1-8-7-22-11(6-19-21-15(17)18)14(20-16(22)28-8)9-4-13(27-3)10(23(24)25)5-12(9)26-2/h4-7H,1-3H3,(H4,17,18,21)/b19-6+
InChIKeyQCPROEOOLAMPJX-KPSZGOFPSA-N
MW403.42 g/mol
LogP1.90
Rot. Bonds6

About 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine

2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine (PubChem CID 11751027) has the molecular formula C16H17N7O4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
PubChem CID11751027
Molecular FormulaC16H17N7O4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)cn2c1/C=N/N=C(N)N
InChIInChI=1S/C16H17N7O4S/c1-8-7-22-11(6-19-21-15(17)18)14(20-16(22)28-8)9-4-13(27-3)10(23(24)25)5-12(9)26-2/h4-7H,1-3H3,(H4,17,18,21)/b19-6+
InChIKeyQCPROEOOLAMPJX-KPSZGOFPSA-N
XLogP1.90
TPSA155.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine (CID 11751027) is 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine is COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(C)cn2c1/C=N/N=C(N)N.
What is the InChIKey of 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine?
The InChIKey is QCPROEOOLAMPJX-KPSZGOFPSA-N. The full InChI is InChI=1S/C16H17N7O4S/c1-8-7-22-11(6-19-21-15(17)18)14(20-16(22)28-8)9-4-13(27-3)10(23(24)25)5-12(9)26-2/h4-7H,1-3H3,(H4,17,18,21)/b19-6+.
What are the key properties of 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine?
2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine has a molecular weight of 403.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-(2,5-dimethoxy-4-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine is sourced from PubChem (CID 11751027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).