2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole

C18H18N2O3S — CID 15027862

IUPAC2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1C(C)(C)C
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)13-9-11(5-8-15(13)23-4)17-19-14-7-6-12(20(21)22)10-16(14)24-17/h5-10H,1-4H3
InChIKeyPIGUTKCNURCHAJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.18
Rot. Bonds3

About 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole

2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole (PubChem CID 15027862) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
PubChem CID15027862
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole
SMILESCOc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1C(C)(C)C
InChIInChI=1S/C18H18N2O3S/c1-18(2,3)13-9-11(5-8-15(13)23-4)17-19-14-7-6-12(20(21)22)10-16(14)24-17/h5-10H,1-4H3
InChIKeyPIGUTKCNURCHAJ-UHFFFAOYSA-N
XLogP5.18
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.18
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

2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
6-fluoro-2-(4-nitrophenyl)-1,3-benzothiazole
CID 10588362
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
6-methoxy-2-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 67237007
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
2-(3,4-dimethoxyphenyl)-5-nitro-1-benzothiophene
CID 135008143
2-[4-(butylamino)phenyl]-1,3-benzothiazol-6-amine;N-butyl-4-(6-nitro-1,3-benzothiazol-2-yl)aniline
CID 161454229
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
2-(2,4-dimethoxyphenyl)-5-nitro-1,3-benzothiazole
CID 23085740

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole (CID 15027862) is 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole is COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole?
The InChIKey is PIGUTKCNURCHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-18(2,3)13-9-11(5-8-15(13)23-4)17-19-14-7-6-12(20(21)22)10-16(14)24-17/h5-10H,1-4H3.
What are the key properties of 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole?
2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole has a molecular weight of 342.42 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-methoxyphenyl)-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 15027862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).