2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine

C14H12ClN3S — CID 63231401

IUPAC2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H12ClN3S/c15-10-3-1-9(2-4-10)8-17-14-18-12-6-5-11(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18)
InChIKeyGOEFVNWAKAQXKT-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.14
Rot. Bonds3

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

2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine (PubChem CID 63231401) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
PubChem CID63231401
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine
SMILESNc1ccc2nc(NCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C14H12ClN3S/c15-10-3-1-9(2-4-10)8-17-14-18-12-6-5-11(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18)
InChIKeyGOEFVNWAKAQXKT-UHFFFAOYSA-N
XLogP4.14
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.14
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

6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
4-[[(6-amino-1,3-benzothiazol-2-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 87079051
N-[(4-chlorophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 43306392
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine (CID 63231401) is 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine is Nc1ccc2nc(NCc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine?
The InChIKey is GOEFVNWAKAQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c15-10-3-1-9(2-4-10)8-17-14-18-12-6-5-11(16)7-13(12)19-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine?
2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine has a molecular weight of 289.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63231401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).