3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline

C14H11ClN2S2 — CID 104631200

IUPAC3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(SCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11ClN2S2/c15-10-6-5-9(16)7-13(10)18-8-14-17-11-3-1-2-4-12(11)19-14/h1-7H,8,16H2
InChIKeyXLWBIAKXIIVMLD-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.82
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline (PubChem CID 104631200) has the molecular formula C14H11ClN2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
PubChem CID104631200
Molecular FormulaC14H11ClN2S2
Molecular Weight306.84 g/mol
Exact Mass306.01
IUPAC Name3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(SCc2nc3ccccc3s2)c1
InChIInChI=1S/C14H11ClN2S2/c15-10-6-5-9(16)7-13(10)18-8-14-17-11-3-1-2-4-12(11)19-14/h1-7H,8,16H2
InChIKeyXLWBIAKXIIVMLD-UHFFFAOYSA-N
XLogP4.82
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline (CID 104631200) is 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline is Nc1ccc(Cl)c(SCc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline?
The InChIKey is XLWBIAKXIIVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S2/c15-10-6-5-9(16)7-13(10)18-8-14-17-11-3-1-2-4-12(11)19-14/h1-7H,8,16H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline?
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline has a molecular weight of 306.84 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline is sourced from PubChem (CID 104631200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).