N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

C15H12Cl2N2S2 — CID 60788689

IUPACN-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2s1
InChIInChI=1S/C15H12Cl2N2S2/c1-20-15-19-13-3-2-12(7-14(13)21-15)18-8-9-4-10(16)6-11(17)5-9/h2-7,18H,8H2,1H3
InChIKeyIUSBMESMHJLRJE-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.94
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 60788689) has the molecular formula C15H12Cl2N2S2 and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID60788689
Molecular FormulaC15H12Cl2N2S2
Molecular Weight355.32 g/mol
Exact Mass353.98
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2s1
InChIInChI=1S/C15H12Cl2N2S2/c1-20-15-19-13-3-2-12(7-14(13)21-15)18-8-9-4-10(16)6-11(17)5-9/h2-7,18H,8H2,1H3
InChIKeyIUSBMESMHJLRJE-UHFFFAOYSA-N
XLogP5.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682810
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682780
N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
3,5-dichloro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 43952428
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55024478
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 60788689) is N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is CSc1nc2ccc(NCc3cc(Cl)cc(Cl)c3)cc2s1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is IUSBMESMHJLRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2S2/c1-20-15-19-13-3-2-12(7-14(13)21-15)18-8-9-4-10(16)6-11(17)5-9/h2-7,18H,8H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 355.32 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 60788689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).