CID 102235695

C27H24N2O2S — CID 102235695

IUPAC—
SMILESO=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2ccccc2)C12CCCCC2
InChIInChI=1S/C27H24N2O2S/c30-24-22-16-8-9-17-23(22)31-27(26(24)18-10-3-11-19-26)29(21-14-6-2-7-15-21)28-25(32-27)20-12-4-1-5-13-20/h1-2,4-9,12-17H,3,10-11,18-19H2/t27-/m0/s1
InChIKeyZTIUDRVZUAWUIO-MHZLTWQESA-N
MW440.57 g/mol
LogP6.48
Rot. Bonds2

About CID 102235695

CID 102235695 (PubChem CID 102235695) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol.

Molecular Properties

Compound NameCID 102235695
PubChem CID102235695
Molecular FormulaC27H24N2O2S
Molecular Weight440.57 g/mol
Exact Mass440.16
IUPAC Name—
SMILESO=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2ccccc2)C12CCCCC2
InChIInChI=1S/C27H24N2O2S/c30-24-22-16-8-9-17-23(22)31-27(26(24)18-10-3-11-19-26)29(21-14-6-2-7-15-21)28-25(32-27)20-12-4-1-5-13-20/h1-2,4-9,12-17H,3,10-11,18-19H2/t27-/m0/s1
InChIKeyZTIUDRVZUAWUIO-MHZLTWQESA-N
XLogP6.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102235695?
The IUPAC name of CID 102235695 (CID 102235695) is not available.
What is the SMILES notation for CID 102235695?
The canonical SMILES for CID 102235695 is O=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2ccccc2)C12CCCCC2.
What is the InChIKey of CID 102235695?
The InChIKey is ZTIUDRVZUAWUIO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24N2O2S/c30-24-22-16-8-9-17-23(22)31-27(26(24)18-10-3-11-19-26)29(21-14-6-2-7-15-21)28-25(32-27)20-12-4-1-5-13-20/h1-2,4-9,12-17H,3,10-11,18-19H2/t27-/m0/s1.
What are the key properties of CID 102235695?
CID 102235695 has a molecular weight of 440.57 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102235695 is sourced from PubChem (CID 102235695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).