(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

C28H21N2O6S- — CID 20832336

IUPAC(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(N([O-])O)c1
InChIInChI=1S/C28H21N2O6S/c31-27-26(18-20-9-7-16-25(17-20)36-24-14-5-2-6-15-24)37(34,35)28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28,32H/q-1/b26-18-
InChIKeyXXXPWCYCPKKRTB-ITYLOYPMSA-N
MW513.55 g/mol
LogP5.67
Rot. Bonds6

About (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one

(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (PubChem CID 20832336) has the molecular formula C28H21N2O6S- and a molecular weight of 513.55 g/mol. Its IUPAC name is (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
PubChem CID20832336
Molecular FormulaC28H21N2O6S-
Molecular Weight513.55 g/mol
Exact Mass513.11
IUPAC Name(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(N([O-])O)c1
InChIInChI=1S/C28H21N2O6S/c31-27-26(18-20-9-7-16-25(17-20)36-24-14-5-2-6-15-24)37(34,35)28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28,32H/q-1/b26-18-
InChIKeyXXXPWCYCPKKRTB-ITYLOYPMSA-N
XLogP5.67
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one (CID 20832336) is (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(Oc3ccccc3)c2)S(=O)(=O)C(c2ccccc2)N1c1cccc(N([O-])O)c1.
What is the InChIKey of (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
The InChIKey is XXXPWCYCPKKRTB-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H21N2O6S/c31-27-26(18-20-9-7-16-25(17-20)36-24-14-5-2-6-15-24)37(34,35)28(21-10-3-1-4-11-21)29(27)22-12-8-13-23(19-22)30(32)33/h1-19,28,32H/q-1/b26-18-.
What are the key properties of (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one?
(5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one has a molecular weight of 513.55 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-[hydroxy(oxido)amino]phenyl]-1,1-dioxo-5-[(3-phenoxyphenyl)methylidene]-2-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 20832336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).