dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate

C15H16N2O4S2 — CID 168569245

IUPACdimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
SMILESCCSc1nc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2s1
InChIInChI=1S/C15H16N2O4S2/c1-4-22-15-17-10-6-5-9(7-12(10)23-15)16-11(14(19)21-3)8-13(18)20-2/h5-8,16H,4H2,1-3H3/b11-8+
InChIKeyBEQSEATVOIGOQM-DHZHZOJOSA-N
MW352.44 g/mol
LogP3.05
Rot. Bonds6

About dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate (PubChem CID 168569245) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
PubChem CID168569245
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Namedimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
SMILESCCSc1nc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2s1
InChIInChI=1S/C15H16N2O4S2/c1-4-22-15-17-10-6-5-9(7-12(10)23-15)16-11(14(19)21-3)8-13(18)20-2/h5-8,16H,4H2,1-3H3/b11-8+
InChIKeyBEQSEATVOIGOQM-DHZHZOJOSA-N
XLogP3.05
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 46264270
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 23613262
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate (CID 168569245) is dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate is CCSc1nc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2s1.
What is the InChIKey of dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The InChIKey is BEQSEATVOIGOQM-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-4-22-15-17-10-6-5-9(7-12(10)23-15)16-11(14(19)21-3)8-13(18)20-2/h5-8,16H,4H2,1-3H3/b11-8+.
What are the key properties of dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate has a molecular weight of 352.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 168569245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).