N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C16H14N4O5S — CID 108737178

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nc(C(C)NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cs1
InChIInChI=1S/C16H14N4O5S/c1-8(13-7-26-9(2)18-13)17-14(21)6-19-15(22)11-4-3-10(20(24)25)5-12(11)16(19)23/h3-5,7-8H,6H2,1-2H3,(H,17,21)
InChIKeyNIZUXFQLUBQHRR-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.83
Rot. Bonds5

About N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108737178) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108737178
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1nc(C(C)NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cs1
InChIInChI=1S/C16H14N4O5S/c1-8(13-7-26-9(2)18-13)17-14(21)6-19-15(22)11-4-3-10(20(24)25)5-12(11)16(19)23/h3-5,7-8H,6H2,1-2H3,(H,17,21)
InChIKeyNIZUXFQLUBQHRR-UHFFFAOYSA-N
XLogP1.83
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8938508
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
N-[4-(6-chlorohepta-1,3,5-trien-3-yl)-1,3-thiazol-2-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4678981
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 167884060

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 108737178) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1nc(C(C)NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cs1.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is NIZUXFQLUBQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-8(13-7-26-9(2)18-13)17-14(21)6-19-15(22)11-4-3-10(20(24)25)5-12(11)16(19)23/h3-5,7-8H,6H2,1-2H3,(H,17,21).
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 374.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108737178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).