4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine

C7H6ClN3S — CID 53263208

IUPAC4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine
SMILESCc1cc(N)c2nsnc2c1Cl
InChIInChI=1S/C7H6ClN3S/c1-3-2-4(9)6-7(5(3)8)11-12-10-6/h2H,9H2,1H3
InChIKeyRHICNMPUNYHPHZ-UHFFFAOYSA-N
MW199.67 g/mol
LogP2.24
Rot. Bonds

About 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine

4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine (PubChem CID 53263208) has the molecular formula C7H6ClN3S and a molecular weight of 199.67 g/mol. Its IUPAC name is 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine.

Molecular Properties

Compound Name4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine
PubChem CID53263208
Molecular FormulaC7H6ClN3S
Molecular Weight199.67 g/mol
Exact Mass199.00
IUPAC Name4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine
SMILESCc1cc(N)c2nsnc2c1Cl
InChIInChI=1S/C7H6ClN3S/c1-3-2-4(9)6-7(5(3)8)11-12-10-6/h2H,9H2,1H3
InChIKeyRHICNMPUNYHPHZ-UHFFFAOYSA-N
XLogP2.24
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.67
LogP ≤ 52.24
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

5-methyl-2,1,3-benzothiadiazole-4,7-diamine;dihydrochloride
CID 138752611
4-(5-amino-7-methyl-2,1,3-benzothiadiazol-4-yl)-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 166512480
4-bromo-7-methyl-2,1,3-benzothiadiazol-5-amine
CID 19691938
3,4-dichloro-2,5-dimethylaniline
CID 19096888
4-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2-methylbenzene-1,4-diamine
CID 65474446
4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
CID 123551858
2-chloro-4,5-dimethylaniline
CID 53416768
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
2,5-dichloro-3-methylaniline;ethane
CID 155747818
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401
3-chloro-4-(4-chloro-3,5-dimethylphenoxy)-1,2,5-thiadiazole
CID 61057608
4-amino-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-5-methylthiophene-2-carboxamide
CID 65474030

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine?
The IUPAC name of 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine (CID 53263208) is 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine.
What is the SMILES notation for 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine?
The canonical SMILES for 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine is Cc1cc(N)c2nsnc2c1Cl.
What is the InChIKey of 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine?
The InChIKey is RHICNMPUNYHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3S/c1-3-2-4(9)6-7(5(3)8)11-12-10-6/h2H,9H2,1H3.
What are the key properties of 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine?
4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine has a molecular weight of 199.67 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-2,1,3-benzothiadiazol-7-amine is sourced from PubChem (CID 53263208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).