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

C8H11N3O2S — CID 59362091

IUPACmethyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/N=C/N(C)C)s1
InChIInChI=1S/C8H11N3O2S/c1-11(2)5-10-8-9-4-6(14-8)7(12)13-3/h4-5H,1-3H3/b10-5+
InChIKeyXKWPEOOTJDIQIU-BJMVGYQFSA-N
MW213.26 g/mol
LogP1.15
Rot. Bonds3

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

methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate (PubChem CID 59362091) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate
PubChem CID59362091
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Namemethyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(/N=C/N(C)C)s1
InChIInChI=1S/C8H11N3O2S/c1-11(2)5-10-8-9-4-6(14-8)7(12)13-3/h4-5H,1-3H3/b10-5+
InChIKeyXKWPEOOTJDIQIU-BJMVGYQFSA-N
XLogP1.15
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate (CID 59362091) is methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(/N=C/N(C)C)s1.
What is the InChIKey of methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate?
The InChIKey is XKWPEOOTJDIQIU-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-11(2)5-10-8-9-4-6(14-8)7(12)13-3/h4-5H,1-3H3/b10-5+.
What are the key properties of methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate?
methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-dimethylaminomethylideneamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59362091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).