dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate

C16H16N2O4S — CID 168569919

IUPACdimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1csc(C)n1)C(=O)OC
InChIInChI=1S/C16H16N2O4S/c1-10-17-14(9-23-10)11-6-4-5-7-12(11)18-13(16(20)22-3)8-15(19)21-2/h4-9,18H,1-3H3/b13-8+
InChIKeyVBHUBAIYPJJOGE-MDWZMJQESA-N
MW332.38 g/mol
LogP2.76
Rot. Bonds5

About dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate

dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate (PubChem CID 168569919) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate
PubChem CID168569919
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namedimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1-c1csc(C)n1)C(=O)OC
InChIInChI=1S/C16H16N2O4S/c1-10-17-14(9-23-10)11-6-4-5-7-12(11)18-13(16(20)22-3)8-15(19)21-2/h4-9,18H,1-3H3/b13-8+
InChIKeyVBHUBAIYPJJOGE-MDWZMJQESA-N
XLogP2.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.76
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

3,4-dimethoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 90626060
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 90626039
[2-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 169357373
dimethyl (E)-2-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]anilino]but-2-enedioate
CID 168568391
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]pyridine-2-carboxamide
CID 90626104
1-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-propan-2-ylurea
CID 90626941
6-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]pyridazine-3-carboxamide
CID 90626314
dimethyl (E)-2-[2-(1,3-oxazol-2-yl)anilino]but-2-enedioate
CID 168567479
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 90626142
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
N-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohexanecarboxamide
CID 90626222
1-(3-methoxyphenyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
CID 90626924

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate (CID 168569919) is dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1-c1csc(C)n1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate?
The InChIKey is VBHUBAIYPJJOGE-MDWZMJQESA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-17-14(9-23-10)11-6-4-5-7-12(11)18-13(16(20)22-3)8-15(19)21-2/h4-9,18H,1-3H3/b13-8+.
What are the key properties of dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate has a molecular weight of 332.38 g/mol, XLogP of 2.76, 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-(2-methyl-1,3-thiazol-4-yl)anilino]but-2-enedioate is sourced from PubChem (CID 168569919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).