6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane

C68H70ClN9O8S4 — CID 157366413

IUPAC6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane
SMILESCN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h5-9H,1-4H3;4-9H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyBJFRQBXFSMBZGA-UHFFFAOYSA-N
MW1305.08 g/mol
LogP19.68
Rot. Bonds6

About 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane

6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane (PubChem CID 157366413) has the molecular formula C68H70ClN9O8S4 and a molecular weight of 1305.08 g/mol. Its IUPAC name is 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane.

Molecular Properties

Compound Name6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane
PubChem CID157366413
Molecular FormulaC68H70ClN9O8S4
Molecular Weight1305.08 g/mol
Exact Mass1303.39
IUPAC Name6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane
SMILESCN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h5-9H,1-4H3;4-9H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyBJFRQBXFSMBZGA-UHFFFAOYSA-N
XLogP19.68
TPSA227.36 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.08
LogP ≤ 519.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane with MolForge

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Related Compounds

5-Chloro-2-(3,5-dimethylphenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;6-chloro-2-(3,5-dimethylphenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(3,5-difluorophenyl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole
CID 157090511
5-chloro-4,7-dimethyl-6-nitro-2-phenyl-1,3-benzothiazole;6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-pyridin-2-yl-1,3-benzothiazole;ethane
CID 157268315
5-Chloro-2-(3,5-dimethylphenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;6-chloro-2-(3,5-dimethylphenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(3,5-difluorophenyl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole
CID 157736389
6-Chloro-2-(3,5-dimethylphenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
CID 157907213
6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole
CID 158602965
6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
CID 158939486
N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
CID 159027715
5-chloro-4,7-dimethyl-6-nitro-2-phenyl-1,3-benzothiazole;6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;bis(4,7-dimethyl-2-pyridin-2-yl-1,3-benzothiazole);ethane
CID 159689450
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane?
The IUPAC name of 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane (CID 157366413) is 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane.
What is the SMILES notation for 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane?
The canonical SMILES for 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane is CN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane?
The InChIKey is BJFRQBXFSMBZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h5-9H,1-4H3;4-9H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;1-3H3;2*1H3.
What are the key properties of 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane?
6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane has a molecular weight of 1305.08 g/mol, XLogP of 19.68, 6 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,7-dimethyl-5-nitro-2-phenyl-1,3-benzothiazole;N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole;nitromethane is sourced from PubChem (CID 157366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).