2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid

C13H13N5O4S — CID 4979605

IUPAC2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid
SMILESC=CCN1C(=O)C(=CC(=O)O)SC1=Nc1nc[nH]c1C(=O)NC
InChIInChI=1S/C13H13N5O4S/c1-3-4-18-12(22)7(5-8(19)20)23-13(18)17-10-9(11(21)14-2)15-6-16-10/h3,5-6H,1,4H2,2H3,(H,14,21)(H,15,16)(H,19,20)
InChIKeyJUEILTCCNFDOPA-UHFFFAOYSA-N
MW335.35 g/mol
LogP0.49
Rot. Bonds5

About 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid

2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid (PubChem CID 4979605) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid
PubChem CID4979605
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid
SMILESC=CCN1C(=O)C(=CC(=O)O)SC1=Nc1nc[nH]c1C(=O)NC
InChIInChI=1S/C13H13N5O4S/c1-3-4-18-12(22)7(5-8(19)20)23-13(18)17-10-9(11(21)14-2)15-6-16-10/h3,5-6H,1,4H2,2H3,(H,14,21)(H,15,16)(H,19,20)
InChIKeyJUEILTCCNFDOPA-UHFFFAOYSA-N
XLogP0.49
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 1497378
methyl 2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 4112134
ethyl 4-[(Z)-[5-(2-methoxy-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-1H-imidazole-5-carboxylate
CID 6391369
ethyl 3-butyl-5-[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]imidazole-4-carboxylate
CID 6386856
(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845963
2-[[(5Z)-5-benzylidene-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431120
(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559806
4-[(2-hydroxy-4-oxopent-2-en-3-yl)diazenyl]-N-methyl-1H-imidazole-5-carboxamide
CID 135424233
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-2-(2-hydroxy-4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27434030
5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4709912
(5Z)-5-benzylidene-2-(4-ethoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 6229397

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid?
The IUPAC name of 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid (CID 4979605) is 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid.
What is the SMILES notation for 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid?
The canonical SMILES for 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid is C=CCN1C(=O)C(=CC(=O)O)SC1=Nc1nc[nH]c1C(=O)NC.
What is the InChIKey of 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid?
The InChIKey is JUEILTCCNFDOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-3-4-18-12(22)7(5-8(19)20)23-13(18)17-10-9(11(21)14-2)15-6-16-10/h3,5-6H,1,4H2,2H3,(H,14,21)(H,15,16)(H,19,20).
What are the key properties of 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid?
2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid has a molecular weight of 335.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(methylcarbamoyl)-1H-imidazol-4-yl]imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]acetic acid is sourced from PubChem (CID 4979605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).