2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide

C14H11N3O3S — CID 169223162

IUPAC2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H11N3O3S/c1-2-13-16-12(9-21-13)14(18)15-7-6-10-4-3-5-11(8-10)17(19)20/h1,3-5,8-9H,6-7H2,(H,15,18)
InChIKeyXKEJTTPNXIQONK-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.01
Rot. Bonds5

About 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide

2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 169223162) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID169223162
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C14H11N3O3S/c1-2-13-16-12(9-21-13)14(18)15-7-6-10-4-3-5-11(8-10)17(19)20/h1,3-5,8-9H,6-7H2,(H,15,18)
InChIKeyXKEJTTPNXIQONK-UHFFFAOYSA-N
XLogP2.01
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

2-ethynyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 163387836
2-ethynyl-N-[2-[3-(1-methyl-2-oxo-3H-indol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101693
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119509488
N-[2-(3-chlorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443636
2-ethynyl-N-[2-[4-(1-methylindol-4-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 167101829
N-(3-hydroxybutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 111433598
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
N-(3-aminobutyl)-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119499639
3-[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 63793372
CID 157363920
CID 157363920
2-benzyl-N-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 39887290
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 169223162) is 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NCCc2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XKEJTTPNXIQONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-2-13-16-12(9-21-13)14(18)15-7-6-10-4-3-5-11(8-10)17(19)20/h1,3-5,8-9H,6-7H2,(H,15,18).
What are the key properties of 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-[2-(3-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169223162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).