CID 134794303

C23H22N4O4S — CID 134794303

IUPAC—
SMILESCOc1ccc(CNC(=O)c2cc(-c3ccc([S+](C)(=O)[O-])cc3)nc3c2cnn3C)cc1
InChIInChI=1S/C23H22N4O4S/c1-27-22-20(14-25-27)19(23(28)24-13-15-4-8-17(31-2)9-5-15)12-21(26-22)16-6-10-18(11-7-16)32(3,29)30/h4-12,14H,13H2,1-3H3,(H-,24,28,29,30)
InChIKeyRLHZMXUUZSZXRY-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.19
Rot. Bonds6

About CID 134794303

CID 134794303 (PubChem CID 134794303) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol.

Molecular Properties

Compound NameCID 134794303
PubChem CID134794303
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name—
SMILESCOc1ccc(CNC(=O)c2cc(-c3ccc([S+](C)(=O)[O-])cc3)nc3c2cnn3C)cc1
InChIInChI=1S/C23H22N4O4S/c1-27-22-20(14-25-27)19(23(28)24-13-15-4-8-17(31-2)9-5-15)12-21(26-22)16-6-10-18(11-7-16)32(3,29)30/h4-12,14H,13H2,1-3H3,(H-,24,28,29,30)
InChIKeyRLHZMXUUZSZXRY-UHFFFAOYSA-N
XLogP3.19
TPSA109.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 134794303?
The IUPAC name of CID 134794303 (CID 134794303) is not available.
What is the SMILES notation for CID 134794303?
The canonical SMILES for CID 134794303 is COc1ccc(CNC(=O)c2cc(-c3ccc([S+](C)(=O)[O-])cc3)nc3c2cnn3C)cc1.
What is the InChIKey of CID 134794303?
The InChIKey is RLHZMXUUZSZXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-27-22-20(14-25-27)19(23(28)24-13-15-4-8-17(31-2)9-5-15)12-21(26-22)16-6-10-18(11-7-16)32(3,29)30/h4-12,14H,13H2,1-3H3,(H-,24,28,29,30).
What are the key properties of CID 134794303?
CID 134794303 has a molecular weight of 450.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794303 is sourced from PubChem (CID 134794303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).