2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C12H11N3O3S3 — CID 54133193

IUPAC2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC=CCNc1nc(C=C2SC(=S)N(CC(=O)O)C2=O)cs1
InChIInChI=1S/C12H11N3O3S3/c1-2-3-13-11-14-7(6-20-11)4-8-10(18)15(5-9(16)17)12(19)21-8/h2,4,6H,1,3,5H2,(H,13,14)(H,16,17)
InChIKeyNVUPOFFBYRKQJD-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 54133193) has the molecular formula C12H11N3O3S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID54133193
Molecular FormulaC12H11N3O3S3
Molecular Weight341.44 g/mol
Exact Mass341.00
IUPAC Name2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESC=CCNc1nc(C=C2SC(=S)N(CC(=O)O)C2=O)cs1
InChIInChI=1S/C12H11N3O3S3/c1-2-3-13-11-14-7(6-20-11)4-8-10(18)15(5-9(16)17)12(19)21-8/h2,4,6H,1,3,5H2,(H,13,14)(H,16,17)
InChIKeyNVUPOFFBYRKQJD-UHFFFAOYSA-N
XLogP2.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[5-[(5-methyl-1,2-oxazol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54200355
2-[(5E)-5-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 44611355
2-[(5Z)-4-oxo-5-[(5-phenyl-1,2-oxazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 24796773
2-[4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetic acid
CID 78416913
2-[(5Z)-5-[(2-amino-1,3-thiazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 15053673
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[5-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 74317854
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[4-oxo-5-(quinolin-8-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4893950
2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is C=CCNc1nc(C=C2SC(=S)N(CC(=O)O)C2=O)cs1.
What is the InChIKey of 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NVUPOFFBYRKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S3/c1-2-3-13-11-14-7(6-20-11)4-8-10(18)15(5-9(16)17)12(19)21-8/h2,4,6H,1,3,5H2,(H,13,14)(H,16,17).
What are the key properties of 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 341.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-5-[[2-(prop-2-enylamino)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 54133193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).