5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine

C17H17ClN2S — CID 43674748

IUPAC5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1cc(C)c(CNc2c(Cl)ccc3scnc23)c(C)c1
InChIInChI=1S/C17H17ClN2S/c1-10-6-11(2)13(12(3)7-10)8-19-16-14(18)4-5-15-17(16)20-9-21-15/h4-7,9,19H,8H2,1-3H3
InChIKeyWAZQQILBTBOMSR-UHFFFAOYSA-N
MW316.86 g/mol
LogP5.49
Rot. Bonds3

About 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine

5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine (PubChem CID 43674748) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
PubChem CID43674748
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
SMILESCc1cc(C)c(CNc2c(Cl)ccc3scnc23)c(C)c1
InChIInChI=1S/C17H17ClN2S/c1-10-6-11(2)13(12(3)7-10)8-19-16-14(18)4-5-15-17(16)20-9-21-15/h4-7,9,19H,8H2,1-3H3
InChIKeyWAZQQILBTBOMSR-UHFFFAOYSA-N
XLogP5.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.86
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596
5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
CID 43674881
5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
5-chloro-N-(1,3-thiazol-4-ylmethyl)-1,3-benzothiazol-4-amine
CID 61171394
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
5-chloro-N-[(2,3-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674721
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine (CID 43674748) is 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine is Cc1cc(C)c(CNc2c(Cl)ccc3scnc23)c(C)c1.
What is the InChIKey of 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine?
The InChIKey is WAZQQILBTBOMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-10-6-11(2)13(12(3)7-10)8-19-16-14(18)4-5-15-17(16)20-9-21-15/h4-7,9,19H,8H2,1-3H3.
What are the key properties of 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine has a molecular weight of 316.86 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).