2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole

C37H39N7O5S4 — CID 157410820

IUPAC2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole
SMILESCc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c(C)cc2s1.Cc1nc2cc(C)c(N)cc2s1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1.O=[N+]([O-])O
InChIInChI=1S/C10H11NS.C9H8N2O2S.C9H10N2S.C9H9NS.HNO3/c1-6-4-9-10(5-7(6)2)12-8(3)11-9;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-6-3-4-9-8(5-6)10-7(2)11-9;2-1(3)4/h4-5H,1-3H3;3-4H,1-2H3;3-4H,10H2,1-2H3;3-5H,1-2H3;(H,2,3,4)
InChIKeyZZOGRZXKPLTZMB-UHFFFAOYSA-N
MW790.03 g/mol
LogP11.10
Rot. Bonds1

About 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole

2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole (PubChem CID 157410820) has the molecular formula C37H39N7O5S4 and a molecular weight of 790.03 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole
PubChem CID157410820
Molecular FormulaC37H39N7O5S4
Molecular Weight790.03 g/mol
Exact Mass789.19
IUPAC Name2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole
SMILESCc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c(C)cc2s1.Cc1nc2cc(C)c(N)cc2s1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1.O=[N+]([O-])O
InChIInChI=1S/C10H11NS.C9H8N2O2S.C9H10N2S.C9H9NS.HNO3/c1-6-4-9-10(5-7(6)2)12-8(3)11-9;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-6-3-4-9-8(5-6)10-7(2)11-9;2-1(3)4/h4-5H,1-3H3;3-4H,1-2H3;3-4H,10H2,1-2H3;3-5H,1-2H3;(H,2,3,4)
InChIKeyZZOGRZXKPLTZMB-UHFFFAOYSA-N
XLogP11.10
TPSA184.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole with MolForge

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Related Compounds

6-Nitro-2-phenyl-1,3-benzothiazole;2-(6-nitro-2-phenyl-1,3-benzothiazol-7-yl)acetonitrile
CID 157368017
4-(1,3-Benzothiazol-2-yl)-3-methylaniline;ethanol;2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
CID 158037665
2,4-Dimethyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;4,5-dimethyl-1,3-benzothiazole
CID 158272467
2-(4-Aminophenyl)-1,3-benzothiazol-5-amine;2-(4-aminophenyl)-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-5-methyl-1,3-benzothiazol-6-amine;2-(4-aminophenyl)-6-methyl-1,3-benzothiazol-5-amine
CID 158505005
2,5-Dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole
CID 159179835
Ethanol;3-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole
CID 159392116
Ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
CID 159404397
2-[4-[12-(4-Benzo[e][1,3]benzothiazol-2-ylphenyl)-6,11-diphenyltetracen-5-yl]phenyl]benzo[e][1,3]benzothiazole;5-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
CID 159437796
2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine
CID 159961337
2-(4-Aminophenyl)-1,3-benzothiazol-6-amine;dichlorotin;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;hydrochloride
CID 160459321
2-Amino-5-methylbenzenethiol;carbon dioxide;methane;6-methyl-2-(2-methyl-4-nitrophenyl)-1,3-benzothiazole;1-methyl-3-nitrobenzene
CID 160486250
Nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid
CID 160544531

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole?
The IUPAC name of 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole (CID 157410820) is 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole.
What is the SMILES notation for 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole?
The canonical SMILES for 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole is Cc1ccc2sc(C)nc2c1.Cc1nc2cc(C)c(C)cc2s1.Cc1nc2cc(C)c(N)cc2s1.Cc1nc2cc(C)c([N+](=O)[O-])cc2s1.O=[N+]([O-])O.
What is the InChIKey of 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole?
The InChIKey is ZZOGRZXKPLTZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS.C9H8N2O2S.C9H10N2S.C9H9NS.HNO3/c1-6-4-9-10(5-7(6)2)12-8(3)11-9;1-5-3-7-9(14-6(2)10-7)4-8(5)11(12)13;1-5-3-8-9(4-7(5)10)12-6(2)11-8;1-6-3-4-9-8(5-6)10-7(2)11-9;2-1(3)4/h4-5H,1-3H3;3-4H,1-2H3;3-4H,10H2,1-2H3;3-5H,1-2H3;(H,2,3,4).
What are the key properties of 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole?
2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole has a molecular weight of 790.03 g/mol, XLogP of 11.10, 1 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-benzothiazol-6-amine;2,5-dimethyl-1,3-benzothiazole;2,5-dimethyl-6-nitro-1,3-benzothiazole;nitric acid;2,5,6-trimethyl-1,3-benzothiazole is sourced from PubChem (CID 157410820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).