CID 153346564

C26H17BFN3O4S — CID 153346564

IUPAC—
SMILES[B]c1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C26H17BFN3O4S/c27-21-8-7-18(28)12-20(21)22(23(32)30-26-29-9-10-36-26)31-13-17-6-5-16(11-19(17)24(31)33)14-1-3-15(4-2-14)25(34)35/h1-12,22H,13H2,(H,34,35)(H,29,30,32)
InChIKeyBUXALTITGHCFHY-UHFFFAOYSA-N
MW497.32 g/mol
LogP3.78
Rot. Bonds6

About CID 153346564

CID 153346564 (PubChem CID 153346564) has the molecular formula C26H17BFN3O4S and a molecular weight of 497.32 g/mol.

Molecular Properties

Compound NameCID 153346564
PubChem CID153346564
Molecular FormulaC26H17BFN3O4S
Molecular Weight497.32 g/mol
Exact Mass497.10
IUPAC Name—
SMILES[B]c1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O
InChIInChI=1S/C26H17BFN3O4S/c27-21-8-7-18(28)12-20(21)22(23(32)30-26-29-9-10-36-26)31-13-17-6-5-16(11-19(17)24(31)33)14-1-3-15(4-2-14)25(34)35/h1-12,22H,13H2,(H,34,35)(H,29,30,32)
InChIKeyBUXALTITGHCFHY-UHFFFAOYSA-N
XLogP3.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153346564?
The IUPAC name of CID 153346564 (CID 153346564) is not available.
What is the SMILES notation for CID 153346564?
The canonical SMILES for CID 153346564 is [B]c1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(C(=O)O)cc3)cc2C1=O.
What is the InChIKey of CID 153346564?
The InChIKey is BUXALTITGHCFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BFN3O4S/c27-21-8-7-18(28)12-20(21)22(23(32)30-26-29-9-10-36-26)31-13-17-6-5-16(11-19(17)24(31)33)14-1-3-15(4-2-14)25(34)35/h1-12,22H,13H2,(H,34,35)(H,29,30,32).
What are the key properties of CID 153346564?
CID 153346564 has a molecular weight of 497.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153346564 is sourced from PubChem (CID 153346564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).