CID 134807617

C19H15FN4O3S — CID 134807617

IUPAC—
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc([S+](C)(=O)[O-])cc4)nc23)cc1F
InChIInChI=1S/C19H15FN4O3S/c1-27-16-8-5-12(9-14(16)20)17-18-19(24-23-17)21-10-15(22-18)11-3-6-13(7-4-11)28(2,25)26/h3-10H,1-2H3,(H-,21,23,24,25,26)
InChIKeyHPBYKZMMXLVYDS-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.45
Rot. Bonds4

About CID 134807617

CID 134807617 (PubChem CID 134807617) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol.

Molecular Properties

Compound NameCID 134807617
PubChem CID134807617
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name—
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc([S+](C)(=O)[O-])cc4)nc23)cc1F
InChIInChI=1S/C19H15FN4O3S/c1-27-16-8-5-12(9-14(16)20)17-18-19(24-23-17)21-10-15(22-18)11-3-6-13(7-4-11)28(2,25)26/h3-10H,1-2H3,(H-,21,23,24,25,26)
InChIKeyHPBYKZMMXLVYDS-UHFFFAOYSA-N
XLogP3.45
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.45
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 134807617?
The IUPAC name of CID 134807617 (CID 134807617) is not available.
What is the SMILES notation for CID 134807617?
The canonical SMILES for CID 134807617 is COc1ccc(-c2[nH]nc3ncc(-c4ccc([S+](C)(=O)[O-])cc4)nc23)cc1F.
What is the InChIKey of CID 134807617?
The InChIKey is HPBYKZMMXLVYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-27-16-8-5-12(9-14(16)20)17-18-19(24-23-17)21-10-15(22-18)11-3-6-13(7-4-11)28(2,25)26/h3-10H,1-2H3,(H-,21,23,24,25,26).
What are the key properties of CID 134807617?
CID 134807617 has a molecular weight of 398.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807617 is sourced from PubChem (CID 134807617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).