cyanomethyl 4-amino-1,2-thiazole-3-carboxylate

C6H5N3O2S — CID 130742330

IUPACcyanomethyl 4-amino-1,2-thiazole-3-carboxylate
SMILESN#CCOC(=O)c1nscc1N
InChIInChI=1S/C6H5N3O2S/c7-1-2-11-6(10)5-4(8)3-12-9-5/h3H,2,8H2
InChIKeyCVWYDYVAVIPFTQ-UHFFFAOYSA-N
MW183.19 g/mol
LogP0.41
Rot. Bonds2

About cyanomethyl 4-amino-1,2-thiazole-3-carboxylate

cyanomethyl 4-amino-1,2-thiazole-3-carboxylate (PubChem CID 130742330) has the molecular formula C6H5N3O2S and a molecular weight of 183.19 g/mol. Its IUPAC name is cyanomethyl 4-amino-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-amino-1,2-thiazole-3-carboxylate
PubChem CID130742330
Molecular FormulaC6H5N3O2S
Molecular Weight183.19 g/mol
Exact Mass183.01
IUPAC Namecyanomethyl 4-amino-1,2-thiazole-3-carboxylate
SMILESN#CCOC(=O)c1nscc1N
InChIInChI=1S/C6H5N3O2S/c7-1-2-11-6(10)5-4(8)3-12-9-5/h3H,2,8H2
InChIKeyCVWYDYVAVIPFTQ-UHFFFAOYSA-N
XLogP0.41
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis(cyanomethyl) 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404203
cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
CID 130676104
cyanomethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316963
cyanomethyl 4-cyanothiophene-3-carboxylate
CID 130697738
cyanomethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27194611
cyanomethyl 3-amino-2-fluorobenzoate
CID 130591263
cyanomethyl 4-cyanobenzoate
CID 147259846
cyanomethyl 4-amino-6-bromo-3-chloro-5-fluoropyridine-2-carboxylate
CID 146447150
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
cyanomethyl 3-iodopyridine-4-carboxylate
CID 131065086

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-amino-1,2-thiazole-3-carboxylate?
The IUPAC name of cyanomethyl 4-amino-1,2-thiazole-3-carboxylate (CID 130742330) is cyanomethyl 4-amino-1,2-thiazole-3-carboxylate.
What is the SMILES notation for cyanomethyl 4-amino-1,2-thiazole-3-carboxylate?
The canonical SMILES for cyanomethyl 4-amino-1,2-thiazole-3-carboxylate is N#CCOC(=O)c1nscc1N.
What is the InChIKey of cyanomethyl 4-amino-1,2-thiazole-3-carboxylate?
The InChIKey is CVWYDYVAVIPFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2S/c7-1-2-11-6(10)5-4(8)3-12-9-5/h3H,2,8H2.
What are the key properties of cyanomethyl 4-amino-1,2-thiazole-3-carboxylate?
cyanomethyl 4-amino-1,2-thiazole-3-carboxylate has a molecular weight of 183.19 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-amino-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 130742330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).