dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate

C19H15ClN2O4S2 — CID 168566757

IUPACdimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1Sc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C19H15ClN2O4S2/c1-25-17(23)10-14(18(24)26-2)21-13-9-11(20)7-8-16(13)28-19-22-12-5-3-4-6-15(12)27-19/h3-10,21H,1-2H3/b14-10+
InChIKeyNCSUIIMAHDEZOF-GXDHUFHOSA-N
MW434.93 g/mol
LogP4.74
Rot. Bonds6

About dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate

dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate (PubChem CID 168566757) has the molecular formula C19H15ClN2O4S2 and a molecular weight of 434.93 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
PubChem CID168566757
Molecular FormulaC19H15ClN2O4S2
Molecular Weight434.93 g/mol
Exact Mass434.02
IUPAC Namedimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1Sc1nc2ccccc2s1)C(=O)OC
InChIInChI=1S/C19H15ClN2O4S2/c1-25-17(23)10-14(18(24)26-2)21-13-9-11(20)7-8-16(13)28-19-22-12-5-3-4-6-15(12)27-19/h3-10,21H,1-2H3/b14-10+
InChIKeyNCSUIIMAHDEZOF-GXDHUFHOSA-N
XLogP4.74
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168569245
methyl N-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chloroanilino]carbamate
CID 155908019
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168580486
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
CID 168569728
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate (CID 168566757) is dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Cl)ccc1Sc1nc2ccccc2s1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate?
The InChIKey is NCSUIIMAHDEZOF-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H15ClN2O4S2/c1-25-17(23)10-14(18(24)26-2)21-13-9-11(20)7-8-16(13)28-19-22-12-5-3-4-6-15(12)27-19/h3-10,21H,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate?
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate has a molecular weight of 434.93 g/mol, XLogP of 4.74, 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-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate is sourced from PubChem (CID 168566757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).