ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate

C21H18N4O2S2 — CID 169363309

IUPACethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(/N=C(/NC#N)SC)c2)nc1-c1ccccc1
InChIInChI=1S/C21H18N4O2S2/c1-3-27-20(26)18-17(14-8-5-4-6-9-14)25-19(29-18)15-10-7-11-16(12-15)24-21(28-2)23-13-22/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyABOFFRJFKOKWPP-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.07
Rot. Bonds5

About ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 169363309) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID169363309
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Nameethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(/N=C(/NC#N)SC)c2)nc1-c1ccccc1
InChIInChI=1S/C21H18N4O2S2/c1-3-27-20(26)18-17(14-8-5-4-6-9-14)25-19(29-18)15-10-7-11-16(12-15)24-21(28-2)23-13-22/h4-12H,3H2,1-2H3,(H,23,24)
InChIKeyABOFFRJFKOKWPP-UHFFFAOYSA-N
XLogP5.07
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-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 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
CID 168514563
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770
ethyl 2-[3-(5-formylfuran-2-yl)phenyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 169334734
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 5-amino-2-methylsulfanyl-4-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3440881
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
methyl N-cyano-N'-[3-(1H-imidazol-5-yl)phenyl]carbamimidothioate
CID 91622901
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 169363309) is ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cccc(/N=C(/NC#N)SC)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is ABOFFRJFKOKWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-3-27-20(26)18-17(14-8-5-4-6-9-14)25-19(29-18)15-10-7-11-16(12-15)24-21(28-2)23-13-22/h4-12H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 422.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169363309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).