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

C85H87ClN10O8S5 — CID 158939486

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;bis(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.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/2C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(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/h2*5-9H,1-4H3;4-9H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyJKBKDKXKCHSKRL-UHFFFAOYSA-N
MW1572.48 g/mol
LogP24.88
Rot. Bonds7

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;bis(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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane (PubChem CID 158939486) has the molecular formula C85H87ClN10O8S5 and a molecular weight of 1572.48 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;bis(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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
PubChem CID158939486
Molecular FormulaC85H87ClN10O8S5
Molecular Weight1572.48 g/mol
Exact Mass1570.50
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;bis(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.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/2C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(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/h2*5-9H,1-4H3;4-9H,1-3H3;3-7H,1-2H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyJKBKDKXKCHSKRL-UHFFFAOYSA-N
XLogP24.88
TPSA240.25 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.48
LogP ≤ 524.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;bis(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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane (CID 158939486) 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;bis(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;bis(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;bis(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.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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane?
The InChIKey is JKBKDKXKCHSKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17NS.C16H15NS.C15H11ClN2O2S.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(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/h2*5-9H,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;bis(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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane has a molecular weight of 1572.48 g/mol, XLogP of 24.88, 7 rotatable bonds, 0 hydrogen bond donors, and 19 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;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane is sourced from PubChem (CID 158939486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).