tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate

C11H17N3O2S — CID 3738801

IUPACtert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCN(C)C=Nc1ncc(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-9(15)8-6-12-10(17-8)13-7-14(4)5/h6-7H,1-5H3
InChIKeyPOLKYAGDNCXWDC-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.32
Rot. Bonds3

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

tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate (PubChem CID 3738801) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
PubChem CID3738801
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nametert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCN(C)C=Nc1ncc(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-9(15)8-6-12-10(17-8)13-7-14(4)5/h6-7H,1-5H3
InChIKeyPOLKYAGDNCXWDC-UHFFFAOYSA-N
XLogP2.32
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.32
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 tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate (CID 3738801) is tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate is CN(C)C=Nc1ncc(C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The InChIKey is POLKYAGDNCXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(2,3)16-9(15)8-6-12-10(17-8)13-7-14(4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate?
tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylaminomethylideneamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3738801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).