CID 134788734

C21H19N5O3S — CID 134788734

IUPAC—
SMILESCn1ncc2c(C(=O)NCc3cccnc3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C21H19N5O3S/c1-26-20-18(13-24-26)17(21(27)23-12-14-4-3-9-22-11-14)10-19(25-20)15-5-7-16(8-6-15)30(2,28)29/h3-11,13H,12H2,1-2H3,(H-,23,27,28,29)
InChIKeyYALXWVYTFUMOFG-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.58
Rot. Bonds5

About CID 134788734

CID 134788734 (PubChem CID 134788734) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol.

Molecular Properties

Compound NameCID 134788734
PubChem CID134788734
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name—
SMILESCn1ncc2c(C(=O)NCc3cccnc3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21
InChIInChI=1S/C21H19N5O3S/c1-26-20-18(13-24-26)17(21(27)23-12-14-4-3-9-22-11-14)10-19(25-20)15-5-7-16(8-6-15)30(2,28)29/h3-11,13H,12H2,1-2H3,(H-,23,27,28,29)
InChIKeyYALXWVYTFUMOFG-UHFFFAOYSA-N
XLogP2.58
TPSA112.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.58
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 134788734?
The IUPAC name of CID 134788734 (CID 134788734) is not available.
What is the SMILES notation for CID 134788734?
The canonical SMILES for CID 134788734 is Cn1ncc2c(C(=O)NCc3cccnc3)cc(-c3ccc([S+](C)(=O)[O-])cc3)nc21.
What is the InChIKey of CID 134788734?
The InChIKey is YALXWVYTFUMOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-26-20-18(13-24-26)17(21(27)23-12-14-4-3-9-22-11-14)10-19(25-20)15-5-7-16(8-6-15)30(2,28)29/h3-11,13H,12H2,1-2H3,(H-,23,27,28,29).
What are the key properties of CID 134788734?
CID 134788734 has a molecular weight of 421.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134788734 is sourced from PubChem (CID 134788734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).