dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate

C19H15ClN2O4S — CID 168567823

IUPACdimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O4S/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-12(13(20)9-11)18-22-14-5-3-4-6-16(14)27-18/h3-10,21H,1-2H3/b15-10+
InChIKeyITFUJMBCUWURMX-XNTDXEJSSA-N
MW402.86 g/mol
LogP4.26
Rot. Bonds5

About dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate

dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate (PubChem CID 168567823) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
PubChem CID168567823
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Namedimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)C(=O)OC
InChIInChI=1S/C19H15ClN2O4S/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-12(13(20)9-11)18-22-14-5-3-4-6-16(14)27-18/h3-10,21H,1-2H3/b15-10+
InChIKeyITFUJMBCUWURMX-XNTDXEJSSA-N
XLogP4.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
dimethyl (E)-2-[[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]amino]but-2-enedioate
CID 168569305
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
CID 50824816
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22781433
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate (CID 168567823) is dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate?
The InChIKey is ITFUJMBCUWURMX-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-25-17(23)10-15(19(24)26-2)21-11-7-8-12(13(20)9-11)18-22-14-5-3-4-6-16(14)27-18/h3-10,21H,1-2H3/b15-10+.
What are the key properties of dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate?
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate has a molecular weight of 402.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate is sourced from PubChem (CID 168567823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).