CID 59088544

C16H24N5O5SZn — CID 59088544

IUPAC—
SMILESCC(=O)O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[NH-][CH]C(=O)O.[Zn]
InChIInChI=1S/C12H17N4OS.C2H3NO2.C2H4O2.Zn/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;3-1-2(4)5;1-2(3)4;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1,3H,(H,4,5);1H3,(H,3,4);/q+1;-1;;
InChIKeyPJLODEGAFYSQCY-UHFFFAOYSA-N
MW463.86 g/mol
LogP0.98
Rot. Bonds5

About CID 59088544

CID 59088544 (PubChem CID 59088544) has the molecular formula C16H24N5O5SZn and a molecular weight of 463.86 g/mol.

Molecular Properties

Compound NameCID 59088544
PubChem CID59088544
Molecular FormulaC16H24N5O5SZn
Molecular Weight463.86 g/mol
Exact Mass462.08
IUPAC Name—
SMILESCC(=O)O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[NH-][CH]C(=O)O.[Zn]
InChIInChI=1S/C12H17N4OS.C2H3NO2.C2H4O2.Zn/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;3-1-2(4)5;1-2(3)4;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1,3H,(H,4,5);1H3,(H,3,4);/q+1;-1;;
InChIKeyPJLODEGAFYSQCY-UHFFFAOYSA-N
XLogP0.98
TPSA174.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.86
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 59088544 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59088544?
The IUPAC name of CID 59088544 (CID 59088544) is not available.
What is the SMILES notation for CID 59088544?
The canonical SMILES for CID 59088544 is CC(=O)O.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[NH-][CH]C(=O)O.[Zn].
What is the InChIKey of CID 59088544?
The InChIKey is PJLODEGAFYSQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4OS.C2H3NO2.C2H4O2.Zn/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;3-1-2(4)5;1-2(3)4;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1,3H,(H,4,5);1H3,(H,3,4);/q+1;-1;;.
What are the key properties of CID 59088544?
CID 59088544 has a molecular weight of 463.86 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59088544 is sourced from PubChem (CID 59088544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).