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

C9H7N3O4S2 — CID 15053673

IUPAC2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESNc1nc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cs1
InChIInChI=1S/C9H7N3O4S2/c10-8-11-4(3-17-8)1-5-7(15)12(2-6(13)14)9(16)18-5/h1,3H,2H2,(H2,10,11)(H,13,14)/b5-1-
InChIKeyKRMSBLVPOSJOFP-KTAJNNJTSA-N
MW285.31 g/mol
LogP0.85
Rot. Bonds3

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

2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 15053673) has the molecular formula C9H7N3O4S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID15053673
Molecular FormulaC9H7N3O4S2
Molecular Weight285.31 g/mol
Exact Mass284.99
IUPAC Name2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESNc1nc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cs1
InChIInChI=1S/C9H7N3O4S2/c10-8-11-4(3-17-8)1-5-7(15)12(2-6(13)14)9(16)18-5/h1,3H,2H2,(H2,10,11)(H,13,14)/b5-1-
InChIKeyKRMSBLVPOSJOFP-KTAJNNJTSA-N
XLogP0.85
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-pentyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 139217932
2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54133193
2-[(5Z)-5-[[2-(octylamino)-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 15053664
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 142450734
2-[(5Z)-5-[[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 53329936
2-[(5Z)-5-[(6-methoxy-3-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 135357282
2-[(5Z)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 10831218
(5Z)-3-(2-oxopropyl)-5-(3H-pyrrol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 157447882
ethyl 2-[5-[(4-bromothiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1209955
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 15053673) is 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Nc1nc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cs1.
What is the InChIKey of 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is KRMSBLVPOSJOFP-KTAJNNJTSA-N. The full InChI is InChI=1S/C9H7N3O4S2/c10-8-11-4(3-17-8)1-5-7(15)12(2-6(13)14)9(16)18-5/h1,3H,2H2,(H2,10,11)(H,13,14)/b5-1-.
What are the key properties of 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 285.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 15053673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).