ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate

C7H10N4O2S — CID 2736342

IUPACethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11)
InChIKeyLBSBQVAGEVSBQP-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.22
Rot. Bonds3

About ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate

ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate (PubChem CID 2736342) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate
PubChem CID2736342
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Nameethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11)
InChIKeyLBSBQVAGEVSBQP-UHFFFAOYSA-N
XLogP0.22
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
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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Related Compounds

Ethyl 2-aminothiazole-4-carboxylate
CID 73216
Ethyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 702548
Ethyl 2-methyl-1,3-thiazole-4-carboxylate
CID 293353
Ethyl 2-amino-1,3-thiazole-4-carboxylate hydrochloride
CID 16192542
2-Aminothiazole-4-carboxylic acid
CID 1501882
Methyl 2-amino-1,3-thiazole-4-carboxylate
CID 840099
Ethyl 2-butanamido-1,3-thiazole-4-carboxylate
CID 2326262
Ethyl 2-(2-formylhydrazino)-1,3-thiazole-4-carboxylate
CID 2718854
Ethyl 2-(2,2-dimethylpropanoylamino)-1,3-thiazole-4-carboxylate
CID 4067264
2-Isopropylidenehydrazino-4-carbethoxythiazole
CID 2783580
Ethyl 2-[(prop-2-en-1-yl)amino]-1,3-thiazole-4-carboxylate
CID 7171906
Ethyl 2-chlorothiazole-4-carboxylate
CID 13106141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate (CID 2736342) is ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N=C(N)N)n1.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate?
The InChIKey is LBSBQVAGEVSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11).
What are the key properties of ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate has a molecular weight of 214.25 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).