diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate

C18H20N2O5S — CID 12603882

IUPACdiethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(-c2ccc(OC)cc2)ns1)C(=O)OCC
InChIInChI=1S/C18H20N2O5S/c1-4-24-17(21)14(18(22)25-5-2)11-19-16-10-15(20-26-16)12-6-8-13(23-3)9-7-12/h6-11,19H,4-5H2,1-3H3
InChIKeyVNJXZBIVYAUQQJ-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.24
Rot. Bonds8

About diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate

diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate (PubChem CID 12603882) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate
PubChem CID12603882
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namediethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(-c2ccc(OC)cc2)ns1)C(=O)OCC
InChIInChI=1S/C18H20N2O5S/c1-4-24-17(21)14(18(22)25-5-2)11-19-16-10-15(20-26-16)12-6-8-13(23-3)9-7-12/h6-11,19H,4-5H2,1-3H3
InChIKeyVNJXZBIVYAUQQJ-UHFFFAOYSA-N
XLogP3.24
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate
CID 10767632
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[[4-phenyl-5-[(4-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]methylidene]propanedioate
CID 3517371
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-5-carboxamide
CID 53169243

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate (CID 12603882) is diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(-c2ccc(OC)cc2)ns1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate?
The InChIKey is VNJXZBIVYAUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-4-24-17(21)14(18(22)25-5-2)11-19-16-10-15(20-26-16)12-6-8-13(23-3)9-7-12/h6-11,19H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate?
diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate has a molecular weight of 376.43 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 12603882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).