(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C16H12N2O4S2 — CID 9129682

IUPAC(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c19-15(22-8-11-3-1-2-4-14(11)18(20)21)7-13-10-24-16(17-13)12-5-6-23-9-12/h1-6,9-10H,7-8H2
InChIKeyBFJPYOJYKCEVHU-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.07
Rot. Bonds6

About (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 9129682) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID9129682
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(Cc1csc(-c2ccsc2)n1)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c19-15(22-8-11-3-1-2-4-14(11)18(20)21)7-13-10-24-16(17-13)12-5-6-23-9-12/h1-6,9-10H,7-8H2
InChIKeyBFJPYOJYKCEVHU-UHFFFAOYSA-N
XLogP4.07
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
(3-methyl-1,2-oxazol-5-yl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 40767085
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
benzyl 2-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]acetate
CID 32982193
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130865
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130290
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130912
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
[2-(1-adamantyl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129451
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129307

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 9129682) is (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is O=C(Cc1csc(-c2ccsc2)n1)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is BFJPYOJYKCEVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c19-15(22-8-11-3-1-2-4-14(11)18(20)21)7-13-10-24-16(17-13)12-5-6-23-9-12/h1-6,9-10H,7-8H2.
What are the key properties of (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 360.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 9129682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).