CID 134805052

C20H19FN4O3S2 — CID 134805052

IUPAC—
SMILESCc1csc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3cccnc3)C2)n1
InChIInChI=1S/C20H19FN4O3S2/c1-13-12-29-20(23-13)24-19(26)15-9-18(14-4-6-16(21)7-5-14)25(11-15)30(27,28)17-3-2-8-22-10-17/h2-8,10,12,15,18H,9,11H2,1H3,(H-,23,24,26,27,28)/t15-,18+/m1/s1
InChIKeyDIZUYDGJMCIFDV-QAPCUYQASA-N
MW446.53 g/mol
LogP3.59
Rot. Bonds5

About CID 134805052

CID 134805052 (PubChem CID 134805052) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol.

Molecular Properties

Compound NameCID 134805052
PubChem CID134805052
Molecular FormulaC20H19FN4O3S2
Molecular Weight446.53 g/mol
Exact Mass446.09
IUPAC Name—
SMILESCc1csc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3cccnc3)C2)n1
InChIInChI=1S/C20H19FN4O3S2/c1-13-12-29-20(23-13)24-19(26)15-9-18(14-4-6-16(21)7-5-14)25(11-15)30(27,28)17-3-2-8-22-10-17/h2-8,10,12,15,18H,9,11H2,1H3,(H-,23,24,26,27,28)/t15-,18+/m1/s1
InChIKeyDIZUYDGJMCIFDV-QAPCUYQASA-N
XLogP3.59
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 134805052?
The IUPAC name of CID 134805052 (CID 134805052) is not available.
What is the SMILES notation for CID 134805052?
The canonical SMILES for CID 134805052 is Cc1csc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)cc3)N([S+](=O)([O-])c3cccnc3)C2)n1.
What is the InChIKey of CID 134805052?
The InChIKey is DIZUYDGJMCIFDV-QAPCUYQASA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c1-13-12-29-20(23-13)24-19(26)15-9-18(14-4-6-16(21)7-5-14)25(11-15)30(27,28)17-3-2-8-22-10-17/h2-8,10,12,15,18H,9,11H2,1H3,(H-,23,24,26,27,28)/t15-,18+/m1/s1.
What are the key properties of CID 134805052?
CID 134805052 has a molecular weight of 446.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805052 is sourced from PubChem (CID 134805052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).