7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole

C15H12N2O3S — CID 126501624

IUPAC7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESCOc1ccc(C)c2nc(-c3ccc([N+](=O)[O-])cc3)sc12
InChIInChI=1S/C15H12N2O3S/c1-9-3-8-12(20-2)14-13(9)16-15(21-14)10-4-6-11(7-5-10)17(18)19/h3-8H,1-2H3
InChIKeyIBEPCHFRHOBDIP-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.19
Rot. Bonds3

About 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole

7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole (PubChem CID 126501624) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
PubChem CID126501624
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESCOc1ccc(C)c2nc(-c3ccc([N+](=O)[O-])cc3)sc12
InChIInChI=1S/C15H12N2O3S/c1-9-3-8-12(20-2)14-13(9)16-15(21-14)10-4-6-11(7-5-10)17(18)19/h3-8H,1-2H3
InChIKeyIBEPCHFRHOBDIP-UHFFFAOYSA-N
XLogP4.19
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole
CID 159666953
2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
CID 15027862
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
CID 142318792
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108738319

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole (CID 126501624) is 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole is COc1ccc(C)c2nc(-c3ccc([N+](=O)[O-])cc3)sc12.
What is the InChIKey of 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is IBEPCHFRHOBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-9-3-8-12(20-2)14-13(9)16-15(21-14)10-4-6-11(7-5-10)17(18)19/h3-8H,1-2H3.
What are the key properties of 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 300.34 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 126501624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).