2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline

C13H8Cl2N2S2 — CID 2799829

IUPAC2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline
SMILESNc1ccccc1Sc1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C13H8Cl2N2S2/c14-7-5-8(15)12-11(6-7)19-13(17-12)18-10-4-2-1-3-9(10)16/h1-6H,16H2
InChIKeyNBMDIYRGIZPZEN-UHFFFAOYSA-N
MW327.26 g/mol
LogP5.34
Rot. Bonds2

About 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline

2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline (PubChem CID 2799829) has the molecular formula C13H8Cl2N2S2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline
PubChem CID2799829
Molecular FormulaC13H8Cl2N2S2
Molecular Weight327.26 g/mol
Exact Mass325.95
IUPAC Name2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline
SMILESNc1ccccc1Sc1nc2c(Cl)cc(Cl)cc2s1
InChIInChI=1S/C13H8Cl2N2S2/c14-7-5-8(15)12-11(6-7)19-13(17-12)18-10-4-2-1-3-9(10)16/h1-6H,16H2
InChIKeyNBMDIYRGIZPZEN-UHFFFAOYSA-N
XLogP5.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Benzothiazolyl)-2-chloro-benzenamine
CID 387950
2,4-Dichlorobenzothiazole
CID 77177
2-Benzothiazolamine, dichloro-
CID 112722
4-(2-Benzothiazol-2-ylthio)aniline
CID 117610
2-[(4-Chlorophenyl)disulfanyl]-1,3-benzothiazole
CID 10828721
1-[4-(1,3-Benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea
CID 163364553
6-Chloro-2-methylbenzo[d]thiazole
CID 138133
3-(1,3-Benzothiazol-2-YL)-4-chloroaniline
CID 721022
2,6-Dichlorobenzothiazole
CID 77176
N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886312
6-Chloro-2-(prop-2-enyldisulfanyl)-1,3-benzothiazole
CID 137647748
6-Chloro-1,3-benzothiazole-2-sulfonamide
CID 14327412

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline (CID 2799829) is 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline is Nc1ccccc1Sc1nc2c(Cl)cc(Cl)cc2s1.
What is the InChIKey of 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline?
The InChIKey is NBMDIYRGIZPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2S2/c14-7-5-8(15)12-11(6-7)19-13(17-12)18-10-4-2-1-3-9(10)16/h1-6H,16H2.
What are the key properties of 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline?
2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline has a molecular weight of 327.26 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1,3-benzothiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 2799829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).