CID 134790056

C15H15N3O3S2 — CID 134790056

IUPAC—
SMILESO=[S+]([O-])(c1cccs1)N1CCC2(CC(c3cccnc3)=NO2)C1
InChIInChI=1S/C15H15N3O3S2/c19-23(20,14-4-2-8-22-14)18-7-5-15(11-18)9-13(17-21-15)12-3-1-6-16-10-12/h1-4,6,8,10H,5,7,9,11H2
InChIKeyXYIDLWKWWOUHIP-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.32
Rot. Bonds3

About CID 134790056

CID 134790056 (PubChem CID 134790056) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol.

Molecular Properties

Compound NameCID 134790056
PubChem CID134790056
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name—
SMILESO=[S+]([O-])(c1cccs1)N1CCC2(CC(c3cccnc3)=NO2)C1
InChIInChI=1S/C15H15N3O3S2/c19-23(20,14-4-2-8-22-14)18-7-5-15(11-18)9-13(17-21-15)12-3-1-6-16-10-12/h1-4,6,8,10H,5,7,9,11H2
InChIKeyXYIDLWKWWOUHIP-UHFFFAOYSA-N
XLogP2.32
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134790056?
The IUPAC name of CID 134790056 (CID 134790056) is not available.
What is the SMILES notation for CID 134790056?
The canonical SMILES for CID 134790056 is O=[S+]([O-])(c1cccs1)N1CCC2(CC(c3cccnc3)=NO2)C1.
What is the InChIKey of CID 134790056?
The InChIKey is XYIDLWKWWOUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c19-23(20,14-4-2-8-22-14)18-7-5-15(11-18)9-13(17-21-15)12-3-1-6-16-10-12/h1-4,6,8,10H,5,7,9,11H2.
What are the key properties of CID 134790056?
CID 134790056 has a molecular weight of 349.44 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790056 is sourced from PubChem (CID 134790056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).