methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate

C9H6N2O2S — CID 170474874

IUPACmethyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C#CCC#N)s1
InChIInChI=1S/C9H6N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h6H,3H2,1H3
InChIKeyUUVCEXZHGUFLHU-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.19
Rot. Bonds1

About methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate

methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate (PubChem CID 170474874) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate
PubChem CID170474874
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Namemethyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C#CCC#N)s1
InChIInChI=1S/C9H6N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h6H,3H2,1H3
InChIKeyUUVCEXZHGUFLHU-UHFFFAOYSA-N
XLogP1.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate (CID 170474874) is methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C#CCC#N)s1.
What is the InChIKey of methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate?
The InChIKey is UUVCEXZHGUFLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h6H,3H2,1H3.
What are the key properties of methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate?
methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate has a molecular weight of 206.23 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170474874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).