diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate

C15H17ClN2O4S — CID 15050596

IUPACdiethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)c(C(N)=S)c1)C(=O)OCC
InChIInChI=1S/C15H17ClN2O4S/c1-3-21-14(19)11(15(20)22-4-2)8-18-9-5-6-12(16)10(7-9)13(17)23/h5-8,18H,3-4H2,1-2H3,(H2,17,23)
InChIKeyFIRZSHGKTISJHA-UHFFFAOYSA-N
MW356.83 g/mol
LogP2.40
Rot. Bonds7

About diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate

diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate (PubChem CID 15050596) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
PubChem CID15050596
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Namediethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cl)c(C(N)=S)c1)C(=O)OCC
InChIInChI=1S/C15H17ClN2O4S/c1-3-21-14(19)11(15(20)22-4-2)8-18-9-5-6-12(16)10(7-9)13(17)23/h5-8,18H,3-4H2,1-2H3,(H2,17,23)
InChIKeyFIRZSHGKTISJHA-UHFFFAOYSA-N
XLogP2.40
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(1,2,3-benzothiadiazol-5-ylamino)methylidene]propanedioate
CID 16639528
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
ethyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-methylprop-2-enoate
CID 801654
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate (CID 15050596) is diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cl)c(C(N)=S)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate?
The InChIKey is FIRZSHGKTISJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-3-21-14(19)11(15(20)22-4-2)8-18-9-5-6-12(16)10(7-9)13(17)23/h5-8,18H,3-4H2,1-2H3,(H2,17,23).
What are the key properties of diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate?
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate has a molecular weight of 356.83 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate is sourced from PubChem (CID 15050596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).