CID 134810368

C18H19ClN4O3S — CID 134810368

IUPAC—
SMILESCn1cc(-c2cccc(Cl)c2)c2nc(CN3CC[S+](=O)([O-])CC3)cn2c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-21-12-16(13-3-2-4-14(19)9-13)17-20-15(11-23(17)18(21)24)10-22-5-7-27(25,26)8-6-22/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyNSZHECCPGSMLNX-UHFFFAOYSA-N
MW406.90 g/mol
LogP1.80
Rot. Bonds3

About CID 134810368

CID 134810368 (PubChem CID 134810368) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol.

Molecular Properties

Compound NameCID 134810368
PubChem CID134810368
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name—
SMILESCn1cc(-c2cccc(Cl)c2)c2nc(CN3CC[S+](=O)([O-])CC3)cn2c1=O
InChIInChI=1S/C18H19ClN4O3S/c1-21-12-16(13-3-2-4-14(19)9-13)17-20-15(11-23(17)18(21)24)10-22-5-7-27(25,26)8-6-22/h2-4,9,11-12H,5-8,10H2,1H3
InChIKeyNSZHECCPGSMLNX-UHFFFAOYSA-N
XLogP1.80
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 134810368 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 134810368?
The IUPAC name of CID 134810368 (CID 134810368) is not available.
What is the SMILES notation for CID 134810368?
The canonical SMILES for CID 134810368 is Cn1cc(-c2cccc(Cl)c2)c2nc(CN3CC[S+](=O)([O-])CC3)cn2c1=O.
What is the InChIKey of CID 134810368?
The InChIKey is NSZHECCPGSMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-21-12-16(13-3-2-4-14(19)9-13)17-20-15(11-23(17)18(21)24)10-22-5-7-27(25,26)8-6-22/h2-4,9,11-12H,5-8,10H2,1H3.
What are the key properties of CID 134810368?
CID 134810368 has a molecular weight of 406.90 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810368 is sourced from PubChem (CID 134810368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).