3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one

C23H17NO2S — CID 135537857

IUPAC3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\c1ccccc1Sc1ccccc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO2S/c1-15(21-22(25)17-11-5-6-12-18(17)23(21)26)24-19-13-7-8-14-20(19)27-16-9-3-2-4-10-16/h2-14,25H,1H3/b24-15+
InChIKeyBKJRSAODIFRPRT-BUVRLJJBSA-N
MW371.46 g/mol
LogP6.10
Rot. Bonds4

About 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one (PubChem CID 135537857) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
PubChem CID135537857
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Name3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\c1ccccc1Sc1ccccc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C23H17NO2S/c1-15(21-22(25)17-11-5-6-12-18(17)23(21)26)24-19-13-7-8-14-20(19)27-16-9-3-2-4-10-16/h2-14,25H,1H3/b24-15+
InChIKeyBKJRSAODIFRPRT-BUVRLJJBSA-N
XLogP6.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one (CID 135537857) is 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one is C/C(=N\c1ccccc1Sc1ccccc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one?
The InChIKey is BKJRSAODIFRPRT-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H17NO2S/c1-15(21-22(25)17-11-5-6-12-18(17)23(21)26)24-19-13-7-8-14-20(19)27-16-9-3-2-4-10-16/h2-14,25H,1H3/b24-15+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one has a molecular weight of 371.46 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135537857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).