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

C64H49Cl2F7N6O4S4 — CID 157090511

IUPAC5-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
SMILESCc1cc(C)cc(-c2nc3c(C)c(Cl)c([N+](=O)[O-])c(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)c([N+](=O)[O-])c(Cl)c(C)c3s2)c1.Cc1ccc(C)c2sc(-c3c(F)c(F)c(F)c(F)c3F)nc12.Cc1ccc(C)c2sc(-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/2C17H15ClN2O2S.C15H8F5NS.C15H11F2NS/c1-8-5-9(2)7-12(6-8)17-19-14-11(4)15(20(21)22)13(18)10(3)16(14)23-17;1-8-5-9(2)7-12(6-8)17-19-14-10(3)13(18)15(20(21)22)11(4)16(14)23-17;1-5-3-4-6(2)14-13(5)21-15(22-14)7-8(16)10(18)12(20)11(19)9(7)17;1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h2*5-7H,1-4H3;3-4H,1-2H3;3-7H,1-2H3
InChIKeyAEPMWVKGWQKFMV-UHFFFAOYSA-N
MW1298.29 g/mol
LogP21.65
Rot. Bonds6

About 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

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 (PubChem CID 157090511) has the molecular formula C64H49Cl2F7N6O4S4 and a molecular weight of 1298.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157090511
Molecular FormulaC64H49Cl2F7N6O4S4
Molecular Weight1298.29 g/mol
Exact Mass1296.20
IUPAC Name5-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
SMILESCc1cc(C)cc(-c2nc3c(C)c(Cl)c([N+](=O)[O-])c(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)c([N+](=O)[O-])c(Cl)c(C)c3s2)c1.Cc1ccc(C)c2sc(-c3c(F)c(F)c(F)c(F)c3F)nc12.Cc1ccc(C)c2sc(-c3cc(F)cc(F)c3)nc12
InChIInChI=1S/2C17H15ClN2O2S.C15H8F5NS.C15H11F2NS/c1-8-5-9(2)7-12(6-8)17-19-14-11(4)15(20(21)22)13(18)10(3)16(14)23-17;1-8-5-9(2)7-12(6-8)17-19-14-10(3)13(18)15(20(21)22)11(4)16(14)23-17;1-5-3-4-6(2)14-13(5)21-15(22-14)7-8(16)10(18)12(20)11(19)9(7)17;1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h2*5-7H,1-4H3;3-4H,1-2H3;3-7H,1-2H3
InChIKeyAEPMWVKGWQKFMV-UHFFFAOYSA-N
XLogP21.65
TPSA137.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.29
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(-c2nc3c(C)c(Cl)c([N+](=O)[O-])c(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)c([N+](=O)[O-])c(Cl)c(C)c3s2)c1.Cc1ccc(C)c2sc(-c3c(F)c(F)c(F)c(F)c3F)nc12.Cc1ccc(C)c2sc(-c3cc(F)cc(F)c3)nc12.
What is the InChIKey of 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?
The InChIKey is AEPMWVKGWQKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15ClN2O2S.C15H8F5NS.C15H11F2NS/c1-8-5-9(2)7-12(6-8)17-19-14-11(4)15(20(21)22)13(18)10(3)16(14)23-17;1-8-5-9(2)7-12(6-8)17-19-14-10(3)13(18)15(20(21)22)11(4)16(14)23-17;1-5-3-4-6(2)14-13(5)21-15(22-14)7-8(16)10(18)12(20)11(19)9(7)17;1-8-3-4-9(2)14-13(8)18-15(19-14)10-5-11(16)7-12(17)6-10/h2*5-7H,1-4H3;3-4H,1-2H3;3-7H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1298.29 g/mol, XLogP of 21.65, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157090511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).