ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate

C21H16N4O4S — CID 135463919

IUPACethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3cccc4ccccc34)S2)[nH]c1=O
InChIInChI=1S/C21H16N4O4S/c1-2-29-19(28)15-11-22-20(23-17(15)26)25-21-24-18(27)16(30-21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,2H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyVIWTWMRPDZRBCM-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 135463919) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID135463919
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Nameethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3cccc4ccccc34)S2)[nH]c1=O
InChIInChI=1S/C21H16N4O4S/c1-2-29-19(28)15-11-22-20(23-17(15)26)25-21-24-18(27)16(30-21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,2H2,1H3,(H2,22,23,24,25,26,27)
InChIKeyVIWTWMRPDZRBCM-UHFFFAOYSA-N
XLogP2.99
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-oxo-2-[[4-oxo-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]-1H-pyrimidine-5-carboxylate
CID 135444482
(5Z)-2-naphthalen-1-ylimino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135563192
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135594472
ethyl 4-chloro-6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136642235
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
ethyl 4-methyl-2-[(E)-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-1,3-thiazole-5-carboxylate
CID 155550874
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 137162664
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135776721
(5E)-2-(2,3-dichlorophenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135603025
[2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 137069698
ethyl 6-[[2-(2,6-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carboxylate
CID 136509892
ethyl 2-[(E)-[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 162666017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate (CID 135463919) is ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N=C2NC(=O)C(=Cc3cccc4ccccc34)S2)[nH]c1=O.
What is the InChIKey of ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is VIWTWMRPDZRBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-2-29-19(28)15-11-22-20(23-17(15)26)25-21-24-18(27)16(30-21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,2H2,1H3,(H2,22,23,24,25,26,27).
What are the key properties of ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135463919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).