CID 134789719

C18H19N3O5S — CID 134789719

IUPAC—
SMILESCOc1ccccc1C(=O)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C18H19N3O5S/c1-25-14-5-3-2-4-13(14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24)
InChIKeyYPXHHRLDXSTOIA-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.26
Rot. Bonds2

About CID 134789719

CID 134789719 (PubChem CID 134789719) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol.

Molecular Properties

Compound NameCID 134789719
PubChem CID134789719
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name—
SMILESCOc1ccccc1C(=O)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C18H19N3O5S/c1-25-14-5-3-2-4-13(14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24)
InChIKeyYPXHHRLDXSTOIA-UHFFFAOYSA-N
XLogP1.26
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 134789719?
The IUPAC name of CID 134789719 (CID 134789719) is not available.
What is the SMILES notation for CID 134789719?
The canonical SMILES for CID 134789719 is COc1ccccc1C(=O)N1CCC2(COc3ccncc3[S+](=O)([O-])N2)C1.
What is the InChIKey of CID 134789719?
The InChIKey is YPXHHRLDXSTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-25-14-5-3-2-4-13(14)17(22)21-9-7-18(11-21)12-26-15-6-8-19-10-16(15)27(23,24)20-18/h2-6,8,10H,7,9,11-12H2,1H3,(H-,20,23,24).
What are the key properties of CID 134789719?
CID 134789719 has a molecular weight of 389.43 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789719 is sourced from PubChem (CID 134789719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).