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

C64H61Cl2N9O6S4 — CID 157268315

IUPAC5-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
SMILESCC.CN(C)C.Cc1c(Cl)c([N+](=O)[O-])c(C)c2sc(-c3ccccc3)nc12.Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccn3)nc12
InChIInChI=1S/2C15H11ClN2O2S.C15H12N2O2S.C14H12N2S.C3H9N.C2H6/c1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-8-11(16)13(18(19)20)9(2)14-12(8)17-15(21-14)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;1-9-6-7-10(2)13-12(9)16-14(17-13)11-5-3-4-8-15-11;1-4(2)3;1-2/h2*3-7H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;1-3H3;1-2H3
InChIKeyAYGBNGYMHUWGQQ-UHFFFAOYSA-N
MW1251.42 g/mol
LogP19.95
Rot. Bonds7

About 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

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 (PubChem CID 157268315) has the molecular formula C64H61Cl2N9O6S4 and a molecular weight of 1251.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157268315
Molecular FormulaC64H61Cl2N9O6S4
Molecular Weight1251.42 g/mol
Exact Mass1249.30
IUPAC Name5-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
SMILESCC.CN(C)C.Cc1c(Cl)c([N+](=O)[O-])c(C)c2sc(-c3ccccc3)nc12.Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccn3)nc12
InChIInChI=1S/2C15H11ClN2O2S.C15H12N2O2S.C14H12N2S.C3H9N.C2H6/c1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-8-11(16)13(18(19)20)9(2)14-12(8)17-15(21-14)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;1-9-6-7-10(2)13-12(9)16-14(17-13)11-5-3-4-8-15-11;1-4(2)3;1-2/h2*3-7H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;1-3H3;1-2H3
InChIKeyAYGBNGYMHUWGQQ-UHFFFAOYSA-N
XLogP19.95
TPSA197.11 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.42
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN(C)C.Cc1c(Cl)c([N+](=O)[O-])c(C)c2sc(-c3ccccc3)nc12.Cc1c([N+](=O)[O-])c(Cl)c(C)c2sc(-c3ccccc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccn3)nc12.
What is the InChIKey of 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?
The InChIKey is AYGBNGYMHUWGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11ClN2O2S.C15H12N2O2S.C14H12N2S.C3H9N.C2H6/c1-8-11(16)13(18(19)20)9(2)12-14(8)21-15(17-12)10-6-4-3-5-7-10;1-8-11(16)13(18(19)20)9(2)14-12(8)17-15(21-14)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;1-9-6-7-10(2)13-12(9)16-14(17-13)11-5-3-4-8-15-11;1-4(2)3;1-2/h2*3-7H,1-2H3;3-8H,1-2H3;3-8H,1-2H3;1-3H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1251.42 g/mol, XLogP of 19.95, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157268315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).