CID 174013847

C25H23BNO3S — CID 174013847

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1oc1ccc3sc(-c4ccccc4)nc3c12
InChIInChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-12-8-11-16-20-18(29-22(16)17)13-14-19-21(20)27-23(31-19)15-9-6-5-7-10-15/h5-14,28H,1-4H3
InChIKeyZSHWVRKFHDUNEQ-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.67
Rot. Bonds5

About CID 174013847

CID 174013847 (PubChem CID 174013847) has the molecular formula C25H23BNO3S and a molecular weight of 428.34 g/mol.

Molecular Properties

Compound NameCID 174013847
PubChem CID174013847
Molecular FormulaC25H23BNO3S
Molecular Weight428.34 g/mol
Exact Mass428.15
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2c1oc1ccc3sc(-c4ccccc4)nc3c12
InChIInChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-12-8-11-16-20-18(29-22(16)17)13-14-19-21(20)27-23(31-19)15-9-6-5-7-10-15/h5-14,28H,1-4H3
InChIKeyZSHWVRKFHDUNEQ-UHFFFAOYSA-N
XLogP5.67
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174013972
CID 174013972
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CID 174363116
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzothiazol-7-amine
CID 167124268
CID 147993953
CID 147993953
CID 175634798
CID 175634798
CID 163684474
CID 163684474
CID 168785536
CID 168785536
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-4-amine
CID 167124911
CID 123922644
CID 123922644
7-(3-dibenzofuran-4-ylphenyl)-2-phenylbenzo[e][1,3]benzothiazole
CID 138633704
CID 174073074
CID 174073074
8-chloro-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 174323293

Frequently Asked Questions

What is the IUPAC name of CID 174013847?
The IUPAC name of CID 174013847 (CID 174013847) is not available.
What is the SMILES notation for CID 174013847?
The canonical SMILES for CID 174013847 is CC(C)(O)C(C)(C)O[B]c1cccc2c1oc1ccc3sc(-c4ccccc4)nc3c12.
What is the InChIKey of CID 174013847?
The InChIKey is ZSHWVRKFHDUNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BNO3S/c1-24(2,28)25(3,4)30-26-17-12-8-11-16-20-18(29-22(16)17)13-14-19-21(20)27-23(31-19)15-9-6-5-7-10-15/h5-14,28H,1-4H3.
What are the key properties of CID 174013847?
CID 174013847 has a molecular weight of 428.34 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013847 is sourced from PubChem (CID 174013847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).