diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate

C18H23N3O4S — CID 75650622

IUPACdiethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC
InChIInChI=1S/C18H23N3O4S/c1-4-24-16(22)15(17(23)25-5-2)11-19-13-6-8-14(9-7-13)21-18-20-10-12(3)26-18/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/b19-11+
InChIKeyMKQXETKEWOIERT-YBFXNURJSA-N
MW377.47 g/mol
LogP3.03
Rot. Bonds7

About diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate

diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate (PubChem CID 75650622) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate
PubChem CID75650622
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namediethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate
SMILESCCOC(=O)C(/C=N/c1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC
InChIInChI=1S/C18H23N3O4S/c1-4-24-16(22)15(17(23)25-5-2)11-19-13-6-8-14(9-7-13)21-18-20-10-12(3)26-18/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/b19-11+
InChIKeyMKQXETKEWOIERT-YBFXNURJSA-N
XLogP3.03
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate (CID 75650622) is diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate is CCOC(=O)C(/C=N/c1ccc(NC2=NCC(C)S2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate?
The InChIKey is MKQXETKEWOIERT-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-4-24-16(22)15(17(23)25-5-2)11-19-13-6-8-14(9-7-13)21-18-20-10-12(3)26-18/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/b19-11+.
What are the key properties of diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate?
diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate has a molecular weight of 377.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]iminomethyl]propanedioate is sourced from PubChem (CID 75650622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).