5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine

C15H12Cl2N2S — CID 106816279

IUPAC5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)ccc3scnc23)cc1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-9-2-3-10(6-12(9)17)7-18-14-11(16)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3
InChIKeyNTXUOLOUKTZYJN-UHFFFAOYSA-N
MW323.25 g/mol
LogP5.52
Rot. Bonds3

About 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 106816279) has the molecular formula C15H12Cl2N2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
PubChem CID106816279
Molecular FormulaC15H12Cl2N2S
Molecular Weight323.25 g/mol
Exact Mass322.01
IUPAC Name5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1ccc(CNc2c(Cl)ccc3scnc23)cc1Cl
InChIInChI=1S/C15H12Cl2N2S/c1-9-2-3-10(6-12(9)17)7-18-14-11(16)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3
InChIKeyNTXUOLOUKTZYJN-UHFFFAOYSA-N
XLogP5.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.25
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
4-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-2-methoxyphenol
CID 43674733
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
CID 43674881
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674697
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine (CID 106816279) is 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine is Cc1ccc(CNc2c(Cl)ccc3scnc23)cc1Cl.
What is the InChIKey of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is NTXUOLOUKTZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S/c1-9-2-3-10(6-12(9)17)7-18-14-11(16)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3.
What are the key properties of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 323.25 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 106816279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).