1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol

C20H27N7O3S — CID 166829572

IUPAC1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol
SMILES[H]/N=c1\n(CC(O)CN)cc(-c2ccc(OCCO/N=C(\C)c3csc(N)n3)cc2)n1C
InChIInChI=1S/C20H27N7O3S/c1-13(17-12-31-19(22)24-17)25-30-8-7-29-16-5-3-14(4-6-16)18-11-27(10-15(28)9-21)20(23)26(18)2/h3-6,11-12,15,23,28H,7-10,21H2,1-2H3,(H2,22,24)/b23-20-,25-13+
InChIKeyUZZSCCHKJMYTFU-YIYNJLASSA-N
MW445.55 g/mol
LogP1.15
Rot. Bonds10

About 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol

1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol (PubChem CID 166829572) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol
PubChem CID166829572
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol
SMILES[H]/N=c1\n(CC(O)CN)cc(-c2ccc(OCCO/N=C(\C)c3csc(N)n3)cc2)n1C
InChIInChI=1S/C20H27N7O3S/c1-13(17-12-31-19(22)24-17)25-30-8-7-29-16-5-3-14(4-6-16)18-11-27(10-15(28)9-21)20(23)26(18)2/h3-6,11-12,15,23,28H,7-10,21H2,1-2H3,(H2,22,24)/b23-20-,25-13+
InChIKeyUZZSCCHKJMYTFU-YIYNJLASSA-N
XLogP1.15
TPSA149.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol (CID 166829572) is 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol is [H]/N=c1\n(CC(O)CN)cc(-c2ccc(OCCO/N=C(\C)c3csc(N)n3)cc2)n1C.
What is the InChIKey of 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol?
The InChIKey is UZZSCCHKJMYTFU-YIYNJLASSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-13(17-12-31-19(22)24-17)25-30-8-7-29-16-5-3-14(4-6-16)18-11-27(10-15(28)9-21)20(23)26(18)2/h3-6,11-12,15,23,28H,7-10,21H2,1-2H3,(H2,22,24)/b23-20-,25-13+.
What are the key properties of 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol?
1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol has a molecular weight of 445.55 g/mol, XLogP of 1.15, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[4-[2-[(E)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyethoxy]phenyl]-2-imino-3-methylimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 166829572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).