4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole

C15H14N2O2S — CID 142318792

IUPAC4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(-c3ccc([N+](=O)[O-])cc3)sc2=C(C)CC1
InChIInChI=1S/C15H14N2O2S/c1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19/h5-8H,3-4H2,1-2H3
InChIKeyBIWWZSJBONBEPB-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.85
Rot. Bonds2

About 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole

4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole (PubChem CID 142318792) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
PubChem CID142318792
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
SMILESCC1=c2nc(-c3ccc([N+](=O)[O-])cc3)sc2=C(C)CC1
InChIInChI=1S/C15H14N2O2S/c1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19/h5-8H,3-4H2,1-2H3
InChIKeyBIWWZSJBONBEPB-UHFFFAOYSA-N
XLogP2.85
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.85
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-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]ethanamine
CID 79153259
4-hydroxy-2-(4-nitrophenyl)-1,3-thiazin-6-one
CID 135802594
2-[4-methyl-2-(4-nitrophenyl)-1,3-thiazol-5-yl]acetic acid
CID 64662696
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
7-methoxy-4-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
CID 126501624
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
4-(methoxymethyl)-2-(4-nitrophenyl)-1,3-thiazole
CID 107511770
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
1-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544117
6-methyl-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]-1,3-benzothiazole
CID 58342056
4,8-dimethyl-2-(5-methylthiophen-2-yl)-6-nitro-6,7-dihydro-5H-cyclohepta[d][1,3]thiazole
CID 142358295

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole?
The IUPAC name of 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole (CID 142318792) is 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole is CC1=c2nc(-c3ccc([N+](=O)[O-])cc3)sc2=C(C)CC1.
What is the InChIKey of 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole?
The InChIKey is BIWWZSJBONBEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole?
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole has a molecular weight of 286.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 142318792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).