2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine

C15H13ClN2OS2 — CID 106869139

IUPAC2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCc1ccc(CS(=O)c2nc3ccc(N)cc3s2)c(Cl)c1
InChIInChI=1S/C15H13ClN2OS2/c1-9-2-3-10(12(16)6-9)8-21(19)15-18-13-5-4-11(17)7-14(13)20-15/h2-7H,8,17H2,1H3
InChIKeyBTIARNOZLNCYEL-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.15
Rot. Bonds3

About 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine

2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine (PubChem CID 106869139) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
PubChem CID106869139
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
SMILESCc1ccc(CS(=O)c2nc3ccc(N)cc3s2)c(Cl)c1
InChIInChI=1S/C15H13ClN2OS2/c1-9-2-3-10(12(16)6-9)8-21(19)15-18-13-5-4-11(17)7-14(13)20-15/h2-7H,8,17H2,1H3
InChIKeyBTIARNOZLNCYEL-UHFFFAOYSA-N
XLogP4.15
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-difluorophenyl)methylsulfinyl]-1,3-benzothiazol-6-amine
CID 114933049
2-(3,3,3-trifluoropropylsulfinyl)-1,3-benzothiazol-6-amine
CID 64567997
2-hexylsulfinyl-1,3-benzothiazol-6-amine
CID 61367485
2-(2-ethoxyethylsulfinyl)-1,3-benzothiazol-6-amine
CID 61367872
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
2-propan-2-ylsulfinyl-1,3-benzothiazol-6-amine
CID 61367097
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-[2-(2-methylpropoxy)ethylsulfinyl]-1,3-benzothiazol-6-amine
CID 106455863
2-[3-(2-methoxyethoxy)propylsulfinyl]-1,3-benzothiazol-6-amine
CID 103411788
N-(6-amino-1,3-benzothiazol-2-yl)-2-chloro-4-methylbenzamide
CID 106860352
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine (CID 106869139) is 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine is Cc1ccc(CS(=O)c2nc3ccc(N)cc3s2)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
The InChIKey is BTIARNOZLNCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c1-9-2-3-10(12(16)6-9)8-21(19)15-18-13-5-4-11(17)7-14(13)20-15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine?
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine has a molecular weight of 336.87 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methylsulfinyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 106869139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).