[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid

C16H22NO5PS — CID 19423123

IUPAC[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
SMILESCC(C)(C)c1cc(/C=C2\SCCN(CP(=O)(O)O)C2=O)ccc1O
InChIInChI=1S/C16H22NO5PS/c1-16(2,3)12-8-11(4-5-13(12)18)9-14-15(19)17(6-7-24-14)10-23(20,21)22/h4-5,8-9,18H,6-7,10H2,1-3H3,(H2,20,21,22)/b14-9-
InChIKeyXRFQWFDEDGTPTQ-ZROIWOOFSA-N
MW371.40 g/mol
LogP2.74
Rot. Bonds3

About [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid

[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid (PubChem CID 19423123) has the molecular formula C16H22NO5PS and a molecular weight of 371.40 g/mol. Its IUPAC name is [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid.

Molecular Properties

Compound Name[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
PubChem CID19423123
Molecular FormulaC16H22NO5PS
Molecular Weight371.40 g/mol
Exact Mass371.10
IUPAC Name[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
SMILESCC(C)(C)c1cc(/C=C2\SCCN(CP(=O)(O)O)C2=O)ccc1O
InChIInChI=1S/C16H22NO5PS/c1-16(2,3)12-8-11(4-5-13(12)18)9-14-15(19)17(6-7-24-14)10-23(20,21)22/h4-5,8-9,18H,6-7,10H2,1-3H3,(H2,20,21,22)/b14-9-
InChIKeyXRFQWFDEDGTPTQ-ZROIWOOFSA-N
XLogP2.74
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid?
The IUPAC name of [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid (CID 19423123) is [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid.
What is the SMILES notation for [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid?
The canonical SMILES for [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid is CC(C)(C)c1cc(/C=C2\SCCN(CP(=O)(O)O)C2=O)ccc1O.
What is the InChIKey of [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid?
The InChIKey is XRFQWFDEDGTPTQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H22NO5PS/c1-16(2,3)12-8-11(4-5-13(12)18)9-14-15(19)17(6-7-24-14)10-23(20,21)22/h4-5,8-9,18H,6-7,10H2,1-3H3,(H2,20,21,22)/b14-9-.
What are the key properties of [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid?
[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid has a molecular weight of 371.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid is sourced from PubChem (CID 19423123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).