diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate

C14H15N3O4S — CID 16639528

IUPACdiethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2snnc2c1)C(=O)OCC
InChIInChI=1S/C14H15N3O4S/c1-3-20-13(18)10(14(19)21-4-2)8-15-9-5-6-12-11(7-9)16-17-22-12/h5-8,15H,3-4H2,1-2H3
InChIKeyCNNYUOWQKRXKFI-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.11
Rot. Bonds6

About diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate

diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate (PubChem CID 16639528) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
PubChem CID16639528
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namediethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2snnc2c1)C(=O)OCC
InChIInChI=1S/C14H15N3O4S/c1-3-20-13(18)10(14(19)21-4-2)8-15-9-5-6-12-11(7-9)16-17-22-12/h5-8,15H,3-4H2,1-2H3
InChIKeyCNNYUOWQKRXKFI-UHFFFAOYSA-N
XLogP2.11
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.11
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-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate (CID 16639528) is diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2snnc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate?
The InChIKey is CNNYUOWQKRXKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-20-13(18)10(14(19)21-4-2)8-15-9-5-6-12-11(7-9)16-17-22-12/h5-8,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate?
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate has a molecular weight of 321.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate is sourced from PubChem (CID 16639528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).