ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate

C10H13N3O3S — CID 3262379

IUPACethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(N=CN(C)C)s1
InChIInChI=1S/C10H13N3O3S/c1-4-16-9(15)8(14)7-5-11-10(17-7)12-6-13(2)3/h5-6H,4H2,1-3H3
InChIKeyWIIOPNWZXFHHIF-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate

ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate (PubChem CID 3262379) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate
PubChem CID3262379
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cnc(N=CN(C)C)s1
InChIInChI=1S/C10H13N3O3S/c1-4-16-9(15)8(14)7-5-11-10(17-7)12-6-13(2)3/h5-6H,4H2,1-3H3
InChIKeyWIIOPNWZXFHHIF-UHFFFAOYSA-N
XLogP1.11
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate (CID 3262379) is ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cnc(N=CN(C)C)s1.
What is the InChIKey of ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate?
The InChIKey is WIIOPNWZXFHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-4-16-9(15)8(14)7-5-11-10(17-7)12-6-13(2)3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate?
ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate has a molecular weight of 255.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate is sourced from PubChem (CID 3262379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).