diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate

C17H22ClNO4S — CID 2779387

IUPACdiethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Cl)c1SC(C)C)C(=O)OCC
InChIInChI=1S/C17H22ClNO4S/c1-5-22-16(20)12(17(21)23-6-2)10-19-14-9-7-8-13(18)15(14)24-11(3)4/h7-11,19H,5-6H2,1-4H3
InChIKeyASPPCCGMIFBYMT-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.26
Rot. Bonds8

About diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate

diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate (PubChem CID 2779387) has the molecular formula C17H22ClNO4S and a molecular weight of 371.89 g/mol. Its IUPAC name is diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
PubChem CID2779387
Molecular FormulaC17H22ClNO4S
Molecular Weight371.89 g/mol
Exact Mass371.10
IUPAC Namediethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc(Cl)c1SC(C)C)C(=O)OCC
InChIInChI=1S/C17H22ClNO4S/c1-5-22-16(20)12(17(21)23-6-2)10-19-14-9-7-8-13(18)15(14)24-11(3)4/h7-11,19H,5-6H2,1-4H3
InChIKeyASPPCCGMIFBYMT-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
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'}

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Related Compounds

diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
diethyl 2-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-chloroanilino]methylidene]propanedioate
CID 139604275
diethyl 2-[(2-benzoylanilino)methylidene]propanedioate
CID 45050878
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[(4-chloro-1,3-benzothiazol-2-yl)amino]methylidene]propanedioate
CID 165344061
N-(3-chloro-2-propan-2-ylsulfanylphenyl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119707338
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
CID 68931598
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate (CID 2779387) is diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc(Cl)c1SC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate?
The InChIKey is ASPPCCGMIFBYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4S/c1-5-22-16(20)12(17(21)23-6-2)10-19-14-9-7-8-13(18)15(14)24-11(3)4/h7-11,19H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate?
diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate has a molecular weight of 371.89 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-chloro-2-propan-2-ylsulfanylanilino)methylidene]propanedioate is sourced from PubChem (CID 2779387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).