CID 134810431

C20H18N2O4S — CID 134810431

IUPAC—
SMILESCc1cc2cc(-c3c(C)noc3C)nc(-c3ccc([S+](C)(=O)[O-])cc3)c2o1
InChIInChI=1S/C20H18N2O4S/c1-11-9-15-10-17(18-12(2)22-26-13(18)3)21-19(20(15)25-11)14-5-7-16(8-6-14)27(4,23)24/h5-10H,1-4H3
InChIKeyRXFBEGCEGKTYJY-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.69
Rot. Bonds3

About CID 134810431

CID 134810431 (PubChem CID 134810431) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol.

Molecular Properties

Compound NameCID 134810431
PubChem CID134810431
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name—
SMILESCc1cc2cc(-c3c(C)noc3C)nc(-c3ccc([S+](C)(=O)[O-])cc3)c2o1
InChIInChI=1S/C20H18N2O4S/c1-11-9-15-10-17(18-12(2)22-26-13(18)3)21-19(20(15)25-11)14-5-7-16(8-6-14)27(4,23)24/h5-10H,1-4H3
InChIKeyRXFBEGCEGKTYJY-UHFFFAOYSA-N
XLogP4.69
TPSA92.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
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 134810431?
The IUPAC name of CID 134810431 (CID 134810431) is not available.
What is the SMILES notation for CID 134810431?
The canonical SMILES for CID 134810431 is Cc1cc2cc(-c3c(C)noc3C)nc(-c3ccc([S+](C)(=O)[O-])cc3)c2o1.
What is the InChIKey of CID 134810431?
The InChIKey is RXFBEGCEGKTYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-11-9-15-10-17(18-12(2)22-26-13(18)3)21-19(20(15)25-11)14-5-7-16(8-6-14)27(4,23)24/h5-10H,1-4H3.
What are the key properties of CID 134810431?
CID 134810431 has a molecular weight of 382.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810431 is sourced from PubChem (CID 134810431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).