CID 134807753

C19H17N3O3S — CID 134807753

IUPAC—
SMILESCc1noc(C)c1-c1cc(-c2ccc([S+](C)(=O)[O-])cc2)cn2cncc12
InChIInChI=1S/C19H17N3O3S/c1-12-19(13(2)25-21-12)17-8-15(10-22-11-20-9-18(17)22)14-4-6-16(7-5-14)26(3,23)24/h4-11H,1-3H3
InChIKeySYRQHNQCTHRECR-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.89
Rot. Bonds3

About CID 134807753

CID 134807753 (PubChem CID 134807753) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol.

Molecular Properties

Compound NameCID 134807753
PubChem CID134807753
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name—
SMILESCc1noc(C)c1-c1cc(-c2ccc([S+](C)(=O)[O-])cc2)cn2cncc12
InChIInChI=1S/C19H17N3O3S/c1-12-19(13(2)25-21-12)17-8-15(10-22-11-20-9-18(17)22)14-4-6-16(7-5-14)26(3,23)24/h4-11H,1-3H3
InChIKeySYRQHNQCTHRECR-UHFFFAOYSA-N
XLogP3.89
TPSA83.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.89
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 134807753?
The IUPAC name of CID 134807753 (CID 134807753) is not available.
What is the SMILES notation for CID 134807753?
The canonical SMILES for CID 134807753 is Cc1noc(C)c1-c1cc(-c2ccc([S+](C)(=O)[O-])cc2)cn2cncc12.
What is the InChIKey of CID 134807753?
The InChIKey is SYRQHNQCTHRECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-19(13(2)25-21-12)17-8-15(10-22-11-20-9-18(17)22)14-4-6-16(7-5-14)26(3,23)24/h4-11H,1-3H3.
What are the key properties of CID 134807753?
CID 134807753 has a molecular weight of 367.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807753 is sourced from PubChem (CID 134807753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).