1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone

C22H19ClINO2S — CID 173221471

IUPAC1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
SMILESCc1ccc(Sc2ccccc2CNc2cc(Cl)cc(C(=O)CI)c2O)cc1
InChIInChI=1S/C22H19ClINO2S/c1-14-6-8-17(9-7-14)28-21-5-3-2-4-15(21)13-25-19-11-16(23)10-18(22(19)27)20(26)12-24/h2-11,25,27H,12-13H2,1H3
InChIKeyDWZKDOOKGYBQRB-UHFFFAOYSA-N
MW523.82 g/mol
LogP6.74
Rot. Bonds7

About 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone

1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone (PubChem CID 173221471) has the molecular formula C22H19ClINO2S and a molecular weight of 523.82 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
PubChem CID173221471
Molecular FormulaC22H19ClINO2S
Molecular Weight523.82 g/mol
Exact Mass522.99
IUPAC Name1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone
SMILESCc1ccc(Sc2ccccc2CNc2cc(Cl)cc(C(=O)CI)c2O)cc1
InChIInChI=1S/C22H19ClINO2S/c1-14-6-8-17(9-7-14)28-21-5-3-2-4-15(21)13-25-19-11-16(23)10-18(22(19)27)20(26)12-24/h2-11,25,27H,12-13H2,1H3
InChIKeyDWZKDOOKGYBQRB-UHFFFAOYSA-N
XLogP6.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone (CID 173221471) is 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone is Cc1ccc(Sc2ccccc2CNc2cc(Cl)cc(C(=O)CI)c2O)cc1.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone?
The InChIKey is DWZKDOOKGYBQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClINO2S/c1-14-6-8-17(9-7-14)28-21-5-3-2-4-15(21)13-25-19-11-16(23)10-18(22(19)27)20(26)12-24/h2-11,25,27H,12-13H2,1H3.
What are the key properties of 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone?
1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone has a molecular weight of 523.82 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]-2-iodoethanone is sourced from PubChem (CID 173221471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).