ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate

C9H13N3O2S — CID 5093866

IUPACethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N=CN(C)C)s1
InChIInChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-10-9(15-7)11-6-12(2)3/h5-6H,4H2,1-3H3
InChIKeyTZFNNSZFCMQSGT-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate

ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate (PubChem CID 5093866) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
PubChem CID5093866
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Nameethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N=CN(C)C)s1
InChIInChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-10-9(15-7)11-6-12(2)3/h5-6H,4H2,1-3H3
InChIKeyTZFNNSZFCMQSGT-UHFFFAOYSA-N
XLogP1.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.54
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 ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate (CID 5093866) is ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N=CN(C)C)s1.
What is the InChIKey of ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The InChIKey is TZFNNSZFCMQSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-4-14-8(13)7-5-10-9(15-7)11-6-12(2)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate has a molecular weight of 227.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5093866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).