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

C17H21NO4S — CID 19423065

IUPAC2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
SMILESCC(C)(C)c1cc(/C=C2\SCCN(CC(=O)O)C2=O)ccc1O
InChIInChI=1S/C17H21NO4S/c1-17(2,3)12-8-11(4-5-13(12)19)9-14-16(22)18(6-7-23-14)10-15(20)21/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,21)/b14-9-
InChIKeyMPTDPYZJVOSEKR-ZROIWOOFSA-N
MW335.43 g/mol
LogP2.69
Rot. Bonds3

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

2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid (PubChem CID 19423065) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
PubChem CID19423065
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
SMILESCC(C)(C)c1cc(/C=C2\SCCN(CC(=O)O)C2=O)ccc1O
InChIInChI=1S/C17H21NO4S/c1-17(2,3)12-8-11(4-5-13(12)19)9-14-16(22)18(6-7-23-14)10-15(20)21/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,21)/b14-9-
InChIKeyMPTDPYZJVOSEKR-ZROIWOOFSA-N
XLogP2.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]methylphosphonic acid
CID 19423123
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 54468549
(5Z)-3-amino-5-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936453
[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
CID 57067153
2-[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetonitrile
CID 54120060
[2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]methylphosphonic acid
CID 54528640
methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate
CID 54152613
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 3705894
methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
CID 67703059
2-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628911
(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(2H-tetrazol-5-ylmethyl)-1,3-thiazolidin-4-one
CID 18936436

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid (CID 19423065) is 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid is CC(C)(C)c1cc(/C=C2\SCCN(CC(=O)O)C2=O)ccc1O.
What is the InChIKey of 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid?
The InChIKey is MPTDPYZJVOSEKR-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-17(2,3)12-8-11(4-5-13(12)19)9-14-16(22)18(6-7-23-14)10-15(20)21/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,21)/b14-9-.
What are the key properties of 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid?
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid has a molecular weight of 335.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid is sourced from PubChem (CID 19423065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).