3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile

C13H7N3O2S — CID 54584297

IUPAC3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile
SMILESCc1nc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H7N3O2S/c1-9-15-12(8-19-9)3-2-10-4-11(7-14)6-13(5-10)16(17)18/h4-6,8H,1H3
InChIKeyNYDDBVSTHZVPKD-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.63
Rot. Bonds1

About 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile

3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile (PubChem CID 54584297) has the molecular formula C13H7N3O2S and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile
PubChem CID54584297
Molecular FormulaC13H7N3O2S
Molecular Weight269.29 g/mol
Exact Mass269.03
IUPAC Name3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile
SMILESCc1nc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C13H7N3O2S/c1-9-15-12(8-19-9)3-2-10-4-11(7-14)6-13(5-10)16(17)18/h4-6,8H,1H3
InChIKeyNYDDBVSTHZVPKD-UHFFFAOYSA-N
XLogP2.63
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitrobenzonitrile
CID 20062
2-methyl-4-[2-(5-methyl-3-pyridinyl)ethynyl]-1,3-thiazole
CID 16662881
3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]benzonitrile
CID 16662948
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
2-methyl-4-[2-(5-pyrimidin-5-yl-3-pyridinyl)ethynyl]-1,3-thiazole;hydrochloride
CID 70087994
2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
4-[2-[5-(2-(18F)fluoroethoxy)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 10467832
2-(2-bromo-5-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 103010100
2-(1H-isoquinoline-2-carbonyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile
CID 134261216

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile?
The IUPAC name of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile (CID 54584297) is 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile?
The canonical SMILES for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile is Cc1nc(C#Cc2cc(C#N)cc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile?
The InChIKey is NYDDBVSTHZVPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S/c1-9-15-12(8-19-9)3-2-10-4-11(7-14)6-13(5-10)16(17)18/h4-6,8H,1H3.
What are the key properties of 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile?
3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile has a molecular weight of 269.29 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-5-nitrobenzonitrile is sourced from PubChem (CID 54584297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).