5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine

C15H13ClFN3S — CID 62538245

IUPAC5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCc3ccc(F)c(Cl)c3)c(N)cc2s1
InChIInChI=1S/C15H13ClFN3S/c1-8-20-14-6-13(12(18)5-15(14)21-8)19-7-9-2-3-11(17)10(16)4-9/h2-6,19H,7,18H2,1H3
InChIKeyAGHVTLQJPPCNPE-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.59
Rot. Bonds3

About 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine

5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine (PubChem CID 62538245) has the molecular formula C15H13ClFN3S and a molecular weight of 321.81 g/mol. Its IUPAC name is 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
PubChem CID62538245
Molecular FormulaC15H13ClFN3S
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC Name5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCc3ccc(F)c(Cl)c3)c(N)cc2s1
InChIInChI=1S/C15H13ClFN3S/c1-8-20-14-6-13(12(18)5-15(14)21-8)19-7-9-2-3-11(17)10(16)4-9/h2-6,19H,7,18H2,1H3
InChIKeyAGHVTLQJPPCNPE-UHFFFAOYSA-N
XLogP4.59
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
5-N-(2-chloro-4,6-difluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 83072875
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598
5-(3-chloro-4-fluorophenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 63878978
2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261
5-N-(2,6-dichlorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 65468508
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
N-[(3,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43231098
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
CID 63402580
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
CID 106333917

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine (CID 62538245) is 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCc3ccc(F)c(Cl)c3)c(N)cc2s1.
What is the InChIKey of 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is AGHVTLQJPPCNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S/c1-8-20-14-6-13(12(18)5-15(14)21-8)19-7-9-2-3-11(17)10(16)4-9/h2-6,19H,7,18H2,1H3.
What are the key properties of 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine?
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 321.81 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 62538245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).