methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate

C17H21N3O2S — CID 110447235

IUPACmethyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate
SMILESCNc1nc(-c2ccccc2N(C)C)c(/C(C)=C/C(=O)OC)s1
InChIInChI=1S/C17H21N3O2S/c1-11(10-14(21)22-5)16-15(19-17(18-2)23-16)12-8-6-7-9-13(12)20(3)4/h6-10H,1-5H3,(H,18,19)/b11-10+
InChIKeyIRLONIYYSUTQHW-ZHACJKMWSA-N
MW331.44 g/mol
LogP3.49
Rot. Bonds5

About methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate

methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate (PubChem CID 110447235) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate
PubChem CID110447235
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namemethyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate
SMILESCNc1nc(-c2ccccc2N(C)C)c(/C(C)=C/C(=O)OC)s1
InChIInChI=1S/C17H21N3O2S/c1-11(10-14(21)22-5)16-15(19-17(18-2)23-16)12-8-6-7-9-13(12)20(3)4/h6-10H,1-5H3,(H,18,19)/b11-10+
InChIKeyIRLONIYYSUTQHW-ZHACJKMWSA-N
XLogP3.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(2-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoate
CID 110447202
methyl (E)-3-[2-(methylamino)-4-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
CID 110447209
(E)-3-[2-(methylamino)-4-quinolin-2-yl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447093
1-[2-(methylamino)-4-quinolin-8-yl-1,3-thiazol-5-yl]ethanone
CID 82540919
1-[4-[3-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]ethanone
CID 82541122
methyl (E)-4-(2-iodo-N-methylanilino)-3-methyl-4-oxobut-2-enoate
CID 5469949
methyl (E)-3-(2-hydroxyphenyl)but-2-enoate
CID 59078190
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (E)-3-[2-methyl-4-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]but-2-enoate
CID 82543693
1-[4-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)-1,3-thiazol-5-yl]ethanone
CID 110447743
4-(2,5-dimethylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82133283
[4-(furan-2-yl)-2-(methylamino)-1,3-thiazol-5-yl]-phenylmethanone
CID 44581364

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate (CID 110447235) is methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate is CNc1nc(-c2ccccc2N(C)C)c(/C(C)=C/C(=O)OC)s1.
What is the InChIKey of methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate?
The InChIKey is IRLONIYYSUTQHW-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(10-14(21)22-5)16-15(19-17(18-2)23-16)12-8-6-7-9-13(12)20(3)4/h6-10H,1-5H3,(H,18,19)/b11-10+.
What are the key properties of methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate?
methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate has a molecular weight of 331.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-(dimethylamino)phenyl]-2-(methylamino)-1,3-thiazol-5-yl]but-2-enoate is sourced from PubChem (CID 110447235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).