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

C16H12N2O4S2 — CID 134014127

IUPAC(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESCc1cc(OC(=O)Cc2csc(-c3cccs3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c1-10-7-12(4-5-13(10)18(20)21)22-15(19)8-11-9-24-16(17-11)14-3-2-6-23-14/h2-7,9H,8H2,1H3
InChIKeyOYCHFMPUMIMVQN-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.24
Rot. Bonds5

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

(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 134014127) has the molecular formula C16H12N2O4S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID134014127
Molecular FormulaC16H12N2O4S2
Molecular Weight360.42 g/mol
Exact Mass360.02
IUPAC Name(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESCc1cc(OC(=O)Cc2csc(-c3cccs3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4S2/c1-10-7-12(4-5-13(10)18(20)21)22-15(19)8-11-9-24-16(17-11)14-3-2-6-23-14/h2-7,9H,8H2,1H3
InChIKeyOYCHFMPUMIMVQN-UHFFFAOYSA-N
XLogP4.24
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.24
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (CID 134014127) is (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is Cc1cc(OC(=O)Cc2csc(-c3cccs3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is OYCHFMPUMIMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S2/c1-10-7-12(4-5-13(10)18(20)21)22-15(19)8-11-9-24-16(17-11)14-3-2-6-23-14/h2-7,9H,8H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
(3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 360.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 134014127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).