2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C32H30BClN6O6S2 — CID 160780757

IUPAC2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C13H9N3O2S.C12H18BNO2.C7H3ClN2O2S/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16(17)18)7-12(11)19-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-7H,14H2;5-8H,14H2,1-4H3;1-3H
InChIKeySANSJRLMYQQPFE-UHFFFAOYSA-N
MW705.03 g/mol
LogP7.88
Rot. Bonds4

About 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160780757) has the molecular formula C32H30BClN6O6S2 and a molecular weight of 705.03 g/mol. Its IUPAC name is 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID160780757
Molecular FormulaC32H30BClN6O6S2
Molecular Weight705.03 g/mol
Exact Mass704.14
IUPAC Name2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc2nc(Cl)sc2c1
InChIInChI=1S/C13H9N3O2S.C12H18BNO2.C7H3ClN2O2S/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16(17)18)7-12(11)19-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-7H,14H2;5-8H,14H2,1-4H3;1-3H
InChIKeySANSJRLMYQQPFE-UHFFFAOYSA-N
XLogP7.88
TPSA182.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.03
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160780757) is 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc2nc(Cl)sc2c1.
What is the InChIKey of 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is SANSJRLMYQQPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S.C12H18BNO2.C7H3ClN2O2S/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16(17)18)7-12(11)19-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-7H,14H2;5-8H,14H2,1-4H3;1-3H.
What are the key properties of 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 705.03 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-1,3-benzothiazole;4-(6-nitro-1,3-benzothiazol-2-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160780757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).