CID 102235696

C27H23ClN2O2S — CID 102235696

IUPAC—
SMILESO=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2cccc(Cl)c2)C12CCCCC2
InChIInChI=1S/C27H23ClN2O2S/c28-20-12-9-13-21(18-20)30-27(33-25(29-30)19-10-3-1-4-11-19)26(16-7-2-8-17-26)24(31)22-14-5-6-15-23(22)32-27/h1,3-6,9-15,18H,2,7-8,16-17H2/t27-/m0/s1
InChIKeyWCWSYSZXPHGTPO-MHZLTWQESA-N
MW475.01 g/mol
LogP7.13
Rot. Bonds2

About CID 102235696

CID 102235696 (PubChem CID 102235696) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol.

Molecular Properties

Compound NameCID 102235696
PubChem CID102235696
Molecular FormulaC27H23ClN2O2S
Molecular Weight475.01 g/mol
Exact Mass474.12
IUPAC Name—
SMILESO=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2cccc(Cl)c2)C12CCCCC2
InChIInChI=1S/C27H23ClN2O2S/c28-20-12-9-13-21(18-20)30-27(33-25(29-30)19-10-3-1-4-11-19)26(16-7-2-8-17-26)24(31)22-14-5-6-15-23(22)32-27/h1,3-6,9-15,18H,2,7-8,16-17H2/t27-/m0/s1
InChIKeyWCWSYSZXPHGTPO-MHZLTWQESA-N
XLogP7.13
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 102235696?
The IUPAC name of CID 102235696 (CID 102235696) is not available.
What is the SMILES notation for CID 102235696?
The canonical SMILES for CID 102235696 is O=C1c2ccccc2O[C@]2(SC(c3ccccc3)=NN2c2cccc(Cl)c2)C12CCCCC2.
What is the InChIKey of CID 102235696?
The InChIKey is WCWSYSZXPHGTPO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c28-20-12-9-13-21(18-20)30-27(33-25(29-30)19-10-3-1-4-11-19)26(16-7-2-8-17-26)24(31)22-14-5-6-15-23(22)32-27/h1,3-6,9-15,18H,2,7-8,16-17H2/t27-/m0/s1.
What are the key properties of CID 102235696?
CID 102235696 has a molecular weight of 475.01 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102235696 is sourced from PubChem (CID 102235696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).