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

C15H13ClN2S — CID 58828192

IUPAC4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,1-2H3
InChIKeyJTJKNVJLPWBSFH-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.68
Rot. Bonds2

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

4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (PubChem CID 58828192) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
PubChem CID58828192
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3cc(Cl)ccc3s2)cc1
InChIInChI=1S/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,1-2H3
InChIKeyJTJKNVJLPWBSFH-UHFFFAOYSA-N
XLogP4.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (CID 58828192) is 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3cc(Cl)ccc3s2)cc1.
What is the InChIKey of 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The InChIKey is JTJKNVJLPWBSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-9-11(16)5-8-14(13)19-15/h3-9H,1-2H3.
What are the key properties of 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline has a molecular weight of 288.80 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 58828192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).