methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate

C9H12N2O2S — CID 11957935

IUPACmethyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/C=C/N(C)C)s1
InChIInChI=1S/C9H12N2O2S/c1-11(2)5-4-8-10-6-7(14-8)9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyIOBWXELCXFBWGX-SNAWJCMRSA-N
MW212.27 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate

methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate (PubChem CID 11957935) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate
PubChem CID11957935
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/C=C/N(C)C)s1
InChIInChI=1S/C9H12N2O2S/c1-11(2)5-4-8-10-6-7(14-8)9(12)13-3/h4-6H,1-3H3/b5-4+
InChIKeyIOBWXELCXFBWGX-SNAWJCMRSA-N
XLogP1.46
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate (CID 11957935) is methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(/C=C/N(C)C)s1.
What is the InChIKey of methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is IOBWXELCXFBWGX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-11(2)5-4-8-10-6-7(14-8)9(12)13-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 11957935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).