2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline

C13H7BrClN3O2S — CID 19930358

IUPAC2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
SMILESNc1c(Br)cc([N+](=O)[O-])cc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H7BrClN3O2S/c14-9-5-7(18(19)20)4-8(12(9)16)13-17-10-3-6(15)1-2-11(10)21-13/h1-5H,16H2
InChIKeyNUIDMKQEXTYGHS-UHFFFAOYSA-N
MW384.64 g/mol
LogP4.87
Rot. Bonds2

About 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline

2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline (PubChem CID 19930358) has the molecular formula C13H7BrClN3O2S and a molecular weight of 384.64 g/mol. Its IUPAC name is 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
PubChem CID19930358
Molecular FormulaC13H7BrClN3O2S
Molecular Weight384.64 g/mol
Exact Mass382.91
IUPAC Name2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline
SMILESNc1c(Br)cc([N+](=O)[O-])cc1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C13H7BrClN3O2S/c14-9-5-7(18(19)20)4-8(12(9)16)13-17-10-3-6(15)1-2-11(10)21-13/h1-5H,16H2
InChIKeyNUIDMKQEXTYGHS-UHFFFAOYSA-N
XLogP4.87
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The IUPAC name of 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline (CID 19930358) is 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The canonical SMILES for 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline is Nc1c(Br)cc([N+](=O)[O-])cc1-c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
The InChIKey is NUIDMKQEXTYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClN3O2S/c14-9-5-7(18(19)20)4-8(12(9)16)13-17-10-3-6(15)1-2-11(10)21-13/h1-5H,16H2.
What are the key properties of 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline?
2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline has a molecular weight of 384.64 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(5-chloro-1,3-benzothiazol-2-yl)-4-nitroaniline is sourced from PubChem (CID 19930358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).