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

C16H18N2O4S — CID 168568132

IUPACdimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(C(C)C)sc2c1)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-9(2)15-18-11-6-5-10(7-13(11)23-15)17-12(16(20)22-4)8-14(19)21-3/h5-9,17H,1-4H3/b12-8+
InChIKeyBIPTUFJTWYDFSW-XYOKQWHBSA-N
MW334.40 g/mol
LogP3.06
Rot. Bonds5

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

dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate (PubChem CID 168568132) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
PubChem CID168568132
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namedimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nc(C(C)C)sc2c1)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-9(2)15-18-11-6-5-10(7-13(11)23-15)17-12(16(20)22-4)8-14(19)21-3/h5-9,17H,1-4H3/b12-8+
InChIKeyBIPTUFJTWYDFSW-XYOKQWHBSA-N
XLogP3.06
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.06
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

dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168569245
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[3-(6-amino-1,3-benzothiazol-2-yl)anilino]but-2-enedioate
CID 168568284
1-amino-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119753611
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
2-(cyclopropylmethoxy)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 95169004
dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
4-(methoxymethyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 120626172
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567244
2-phenyl-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)carbamoylamino]acetamide
CID 86807546
dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
CID 168567594

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate (CID 168568132) is dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2nc(C(C)C)sc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
The InChIKey is BIPTUFJTWYDFSW-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9(2)15-18-11-6-5-10(7-13(11)23-15)17-12(16(20)22-4)8-14(19)21-3/h5-9,17H,1-4H3/b12-8+.
What are the key properties of dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate has a molecular weight of 334.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 168568132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).