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

C7H6N2O2S — CID 130676104

IUPACcyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nscc1C(=O)OCC#N
InChIInChI=1S/C7H6N2O2S/c1-5-6(4-12-9-5)7(10)11-3-2-8/h4H,3H2,1H3
InChIKeyCLJQVSCXSMKDIR-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.13
Rot. Bonds2

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

cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 130676104) has the molecular formula C7H6N2O2S and a molecular weight of 182.20 g/mol. Its IUPAC name is cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
PubChem CID130676104
Molecular FormulaC7H6N2O2S
Molecular Weight182.20 g/mol
Exact Mass182.01
IUPAC Namecyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
SMILESCc1nscc1C(=O)OCC#N
InChIInChI=1S/C7H6N2O2S/c1-5-6(4-12-9-5)7(10)11-3-2-8/h4H,3H2,1H3
InChIKeyCLJQVSCXSMKDIR-UHFFFAOYSA-N
XLogP1.13
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate (CID 130676104) is cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate is Cc1nscc1C(=O)OCC#N.
What is the InChIKey of cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is CLJQVSCXSMKDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S/c1-5-6(4-12-9-5)7(10)11-3-2-8/h4H,3H2,1H3.
What are the key properties of cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate?
cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 182.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 130676104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).