2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole

C13H14N2O2S — CID 113415719

IUPAC2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)C)s1
InChIInChI=1S/C13H14N2O2S/c1-8(2)12-7-14-13(18-12)11-6-10(15(16)17)5-4-9(11)3/h4-8H,1-3H3
InChIKeyIKGWRGVAKWUECE-UHFFFAOYSA-N
MW262.33 g/mol
LogP4.15
Rot. Bonds3

About 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole

2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole (PubChem CID 113415719) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
PubChem CID113415719
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)C)s1
InChIInChI=1S/C13H14N2O2S/c1-8(2)12-7-14-13(18-12)11-6-10(15(16)17)5-4-9(11)3/h4-8H,1-3H3
InChIKeyIKGWRGVAKWUECE-UHFFFAOYSA-N
XLogP4.15
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-iodo-5-(2-methyl-5-nitrophenyl)-1,3,4-thiadiazole
CID 63383926
(1S)-1-[4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidin-5-yl]ethanamine
CID 103431949
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692
5-(1-chloroethyl)-4-methyl-2-(2-methyl-5-nitrophenyl)pyrimidine
CID 62771216
N-ethyl-1-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]ethanamine
CID 64545097
methyl 5-methyl-2-(2-methyl-5-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 115422913
N-methyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 55102490
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
CID 55155288
3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301091
N-ethyl-1-[2-(3-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 62653364
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole (CID 113415719) is 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole is Cc1ccc([N+](=O)[O-])cc1-c1ncc(C(C)C)s1.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole?
The InChIKey is IKGWRGVAKWUECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8(2)12-7-14-13(18-12)11-6-10(15(16)17)5-4-9(11)3/h4-8H,1-3H3.
What are the key properties of 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole?
2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole has a molecular weight of 262.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)-5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 113415719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).