2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C14H14N2O4S — CID 1352768

IUPAC2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(2)10-5-3-9(4-6-10)7-11-13(19)16(8-12(17)18)14(20)21-11/h3-7H,8H2,1-2H3,(H,17,18)/b11-7-
InChIKeyKVXQWMJSDDXKAV-XFFZJAGNSA-N
MW306.34 g/mol
LogP1.87
Rot. Bonds4

About 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1352768) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1352768
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C14H14N2O4S/c1-15(2)10-5-3-9(4-6-10)7-11-13(19)16(8-12(17)18)14(20)21-11/h3-7H,8H2,1-2H3,(H,17,18)/b11-7-
InChIKeyKVXQWMJSDDXKAV-XFFZJAGNSA-N
XLogP1.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-{[4-(Dimethylamino)phenyl]methylene}-1,3-thiazolidine-2,4-dione
CID 1641793
3-(2-Aminoethyl)-5-(4-(dimethylamino)benzylidene)thiazolidine-2,4-dione
CID 2329349
Ethyl 2-(2,4-dioxo-5-(p-tolylamino)thiazolidin-3-yl)acetate
CID 3155753
[3-(4-Methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 3426586
NC00075159
CID 5337173
N-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)glycine
CID 658714
5-{3-[4-(Dimethylamino)phenyl]-2-propen-1-ylidene}-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione
CID 1209837
{5-[(4-Methylphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
CID 2771084
N-(3-methylphenyl)-N-[3-(3-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]glycine
CID 4324010
[(2-Acetylsulfanyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599149
[(2-Mercapto-propionyl)-p-tolyl-amino]-acetic acid
CID 13599151
[(3-Acetylsulfanyl-2-methyl-propionyl)-p-tolyl-amino]-acetic acid
CID 13599178

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 1352768) is 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KVXQWMJSDDXKAV-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15(2)10-5-3-9(4-6-10)7-11-13(19)16(8-12(17)18)14(20)21-11/h3-7H,8H2,1-2H3,(H,17,18)/b11-7-.
What are the key properties of 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 306.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1352768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).