5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline

C13H7ClF2N2S — CID 54924634

IUPAC5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
SMILESNc1cc(-c2nc3cc(Cl)ccc3s2)c(F)cc1F
InChIInChI=1S/C13H7ClF2N2S/c14-6-1-2-12-11(3-6)18-13(19-12)7-4-10(17)9(16)5-8(7)15/h1-5H,17H2
InChIKeyUJCIJVLVUFEDBR-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.48
Rot. Bonds1

About 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline

5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline (PubChem CID 54924634) has the molecular formula C13H7ClF2N2S and a molecular weight of 296.73 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
PubChem CID54924634
Molecular FormulaC13H7ClF2N2S
Molecular Weight296.73 g/mol
Exact Mass296.00
IUPAC Name5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline
SMILESNc1cc(-c2nc3cc(Cl)ccc3s2)c(F)cc1F
InChIInChI=1S/C13H7ClF2N2S/c14-6-1-2-12-11(3-6)18-13(19-12)7-4-10(17)9(16)5-8(7)15/h1-5H,17H2
InChIKeyUJCIJVLVUFEDBR-UHFFFAOYSA-N
XLogP4.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline?
The IUPAC name of 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline (CID 54924634) is 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline.
What is the SMILES notation for 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline?
The canonical SMILES for 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline is Nc1cc(-c2nc3cc(Cl)ccc3s2)c(F)cc1F.
What is the InChIKey of 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline?
The InChIKey is UJCIJVLVUFEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2S/c14-6-1-2-12-11(3-6)18-13(19-12)7-4-10(17)9(16)5-8(7)15/h1-5H,17H2.
What are the key properties of 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline?
5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline has a molecular weight of 296.73 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-benzothiazol-2-yl)-2,4-difluoroaniline is sourced from PubChem (CID 54924634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).