diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate

C20H20N4O4S2 — CID 137269367

IUPACdiethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N\c2sc(N)nc2-c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N4O4S2/c1-4-27-18(25)13-11(3)15(19(26)28-5-2)29-16(13)23-24-17-14(22-20(21)30-17)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H2,21,22)/b24-23-
InChIKeyBJZOPBYGGMYFSU-VHXPQNKSSA-N
MW444.54 g/mol
LogP5.53
Rot. Bonds7

About diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 137269367) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID137269367
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Namediethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(/N=N\c2sc(N)nc2-c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N4O4S2/c1-4-27-18(25)13-11(3)15(19(26)28-5-2)29-16(13)23-24-17-14(22-20(21)30-17)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H2,21,22)/b24-23-
InChIKeyBJZOPBYGGMYFSU-VHXPQNKSSA-N
XLogP5.53
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 5-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 135461351
5-[(2-fluorophenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
CID 135672336
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
diethyl 5-[[4-(2,5-dioxopyrrol-1-yl)-3-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarboxylate
CID 13008004
CID 154709525
CID 154709525
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 2-amino-4-naphthalen-1-yl-1,3-thiazole-5-carboxylate
CID 53440975
ethyl 3-methyl-7-oxo-4-phenyl-6-propylthieno[2,3-d]pyridazine-2-carboxylate
CID 10760728

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate (CID 137269367) is diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(/N=N\c2sc(N)nc2-c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BJZOPBYGGMYFSU-VHXPQNKSSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-4-27-18(25)13-11(3)15(19(26)28-5-2)29-16(13)23-24-17-14(22-20(21)30-17)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H2,21,22)/b24-23-.
What are the key properties of diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 444.54 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(Z)-(2-amino-4-phenyl-1,3-thiazol-5-yl)diazenyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 137269367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).