N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine

C11H5Cl2N5O2S — CID 165395243

IUPACN-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2nc(Cl)ncc2Cl)ccc2scnc12
InChIInChI=1S/C11H5Cl2N5O2S/c12-5-3-14-11(13)17-10(5)16-6-1-2-7-8(15-4-21-7)9(6)18(19)20/h1-4H,(H,14,16,17)
InChIKeyZXSDNYCJSHRMEQ-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.04
Rot. Bonds3

About N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine

N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine (PubChem CID 165395243) has the molecular formula C11H5Cl2N5O2S and a molecular weight of 342.17 g/mol. Its IUPAC name is N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine
PubChem CID165395243
Molecular FormulaC11H5Cl2N5O2S
Molecular Weight342.17 g/mol
Exact Mass340.95
IUPAC NameN-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2nc(Cl)ncc2Cl)ccc2scnc12
InChIInChI=1S/C11H5Cl2N5O2S/c12-5-3-14-11(13)17-10(5)16-6-1-2-7-8(15-4-21-7)9(6)18(19)20/h1-4H,(H,14,16,17)
InChIKeyZXSDNYCJSHRMEQ-UHFFFAOYSA-N
XLogP4.04
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The IUPAC name of N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine (CID 165395243) is N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine is O=[N+]([O-])c1c(Nc2nc(Cl)ncc2Cl)ccc2scnc12.
What is the InChIKey of N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
The InChIKey is ZXSDNYCJSHRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N5O2S/c12-5-3-14-11(13)17-10(5)16-6-1-2-7-8(15-4-21-7)9(6)18(19)20/h1-4H,(H,14,16,17).
What are the key properties of N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine?
N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine has a molecular weight of 342.17 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichloropyrimidin-4-yl)-4-nitro-1,3-benzothiazol-5-amine is sourced from PubChem (CID 165395243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).