[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid

C17H17N7O4S — CID 139329392

IUPAC[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid
SMILESC=CCON1C(=O)N2CC(n3ccc(/C=N/N(C(=O)O)c4nccs4)n3)=CC1C2
InChIInChI=1S/C17H17N7O4S/c1-2-6-28-24-14-8-13(10-21(11-14)16(24)25)22-5-3-12(20-22)9-19-23(17(26)27)15-18-4-7-29-15/h2-5,7-9,14H,1,6,10-11H2,(H,26,27)/b19-9+
InChIKeyDZKGHABWIFXPJC-DJKKODMXSA-N
MW415.44 g/mol
LogP1.94
Rot. Bonds7

About [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid

[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid (PubChem CID 139329392) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid
PubChem CID139329392
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid
SMILESC=CCON1C(=O)N2CC(n3ccc(/C=N/N(C(=O)O)c4nccs4)n3)=CC1C2
InChIInChI=1S/C17H17N7O4S/c1-2-6-28-24-14-8-13(10-21(11-14)16(24)25)22-5-3-12(20-22)9-19-23(17(26)27)15-18-4-7-29-15/h2-5,7-9,14H,1,6,10-11H2,(H,26,27)/b19-9+
InChIKeyDZKGHABWIFXPJC-DJKKODMXSA-N
XLogP1.94
TPSA116.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid?
The IUPAC name of [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid (CID 139329392) is [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid.
What is the SMILES notation for [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid?
The canonical SMILES for [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid is C=CCON1C(=O)N2CC(n3ccc(/C=N/N(C(=O)O)c4nccs4)n3)=CC1C2.
What is the InChIKey of [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid?
The InChIKey is DZKGHABWIFXPJC-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17N7O4S/c1-2-6-28-24-14-8-13(10-21(11-14)16(24)25)22-5-3-12(20-22)9-19-23(17(26)27)15-18-4-7-29-15/h2-5,7-9,14H,1,6,10-11H2,(H,26,27)/b19-9+.
What are the key properties of [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid?
[(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid has a molecular weight of 415.44 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(7-oxo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-3-yl]methylideneamino]-(1,3-thiazol-2-yl)carbamic acid is sourced from PubChem (CID 139329392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).