CID 134808878

C20H18N2O5S — CID 134808878

IUPAC—
SMILESCc1noc(C)c1-c1cc2cc(CO)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1
InChIInChI=1S/C20H18N2O5S/c1-11-18(12(2)27-22-11)17-9-14-8-15(10-23)26-20(14)19(21-17)13-4-6-16(7-5-13)28(3,24)25/h4-9,23H,10H2,1-3H3
InChIKeyIIMHCBGTFMDSKK-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.88
Rot. Bonds4

About CID 134808878

CID 134808878 (PubChem CID 134808878) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol.

Molecular Properties

Compound NameCID 134808878
PubChem CID134808878
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name—
SMILESCc1noc(C)c1-c1cc2cc(CO)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1
InChIInChI=1S/C20H18N2O5S/c1-11-18(12(2)27-22-11)17-9-14-8-15(10-23)26-20(14)19(21-17)13-4-6-16(7-5-13)28(3,24)25/h4-9,23H,10H2,1-3H3
InChIKeyIIMHCBGTFMDSKK-UHFFFAOYSA-N
XLogP3.88
TPSA112.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.88
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 134808878?
The IUPAC name of CID 134808878 (CID 134808878) is not available.
What is the SMILES notation for CID 134808878?
The canonical SMILES for CID 134808878 is Cc1noc(C)c1-c1cc2cc(CO)oc2c(-c2ccc([S+](C)(=O)[O-])cc2)n1.
What is the InChIKey of CID 134808878?
The InChIKey is IIMHCBGTFMDSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-11-18(12(2)27-22-11)17-9-14-8-15(10-23)26-20(14)19(21-17)13-4-6-16(7-5-13)28(3,24)25/h4-9,23H,10H2,1-3H3.
What are the key properties of CID 134808878?
CID 134808878 has a molecular weight of 398.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808878 is sourced from PubChem (CID 134808878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).