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

C19H22N8O4S — CID 24801018

IUPAC1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N/C(N)=N\N=C(C)C
InChIInChI=1S/C19H22N8O4S/c1-10(2)23-25-18(20)24-21-8-12-16(22-19-26(12)9-11(3)32-19)15-13(30-4)6-7-14(31-5)17(15)27(28)29/h6-9H,1-5H3,(H3,20,24,25)/b21-8+
InChIKeyJNYBEEILJPIYER-ODCIPOBUSA-N
MW458.50 g/mol
LogP2.93
Rot. Bonds7

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

1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine (PubChem CID 24801018) has the molecular formula C19H22N8O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine.

Molecular Properties

Compound Name1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine
PubChem CID24801018
Molecular FormulaC19H22N8O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N/C(N)=N\N=C(C)C
InChIInChI=1S/C19H22N8O4S/c1-10(2)23-25-18(20)24-21-8-12-16(22-19-26(12)9-11(3)32-19)15-13(30-4)6-7-14(31-5)17(15)27(28)29/h6-9H,1-5H3,(H3,20,24,25)/b21-8+
InChIKeyJNYBEEILJPIYER-ODCIPOBUSA-N
XLogP2.93
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine?
The IUPAC name of 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine (CID 24801018) is 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine.
What is the SMILES notation for 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine?
The canonical SMILES for 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine is COc1ccc(OC)c([N+](=O)[O-])c1-c1nc2sc(C)cn2c1/C=N/N/C(N)=N\N=C(C)C.
What is the InChIKey of 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine?
The InChIKey is JNYBEEILJPIYER-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H22N8O4S/c1-10(2)23-25-18(20)24-21-8-12-16(22-19-26(12)9-11(3)32-19)15-13(30-4)6-7-14(31-5)17(15)27(28)29/h6-9H,1-5H3,(H3,20,24,25)/b21-8+.
What are the key properties of 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine?
1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine has a molecular weight of 458.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]-2-(propan-2-ylideneamino)guanidine is sourced from PubChem (CID 24801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).