(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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Related Compounds

(2,3,6-trimethylphenyl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 16562698
(2,5-dimethoxyphenyl)methyl 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 39966951
(4-methoxy-2-nitrophenyl) 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55340489
(4-chloronaphthalen-1-yl) 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8897974
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46625602
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27775312
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 26695390
N-(3,5-dimethoxyphenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 9441109
N-[(4-propan-2-yloxyphenyl)methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 134021506
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937
2-(4-methoxyphenoxy)-5-nitro-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 25150695
N-[2-(methylamino)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 119503651

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).