N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

C18H18ClFN2S — CID 141167965

IUPACN-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCCCCN(Cc1cccc(F)c1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H18ClFN2S/c1-2-3-9-22(12-13-5-4-6-15(20)10-13)18-21-16-8-7-14(19)11-17(16)23-18/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyUSNSONCFQKXUJD-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.90
Rot. Bonds6

About N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 141167965) has the molecular formula C18H18ClFN2S and a molecular weight of 348.87 g/mol. Its IUPAC name is N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID141167965
Molecular FormulaC18H18ClFN2S
Molecular Weight348.87 g/mol
Exact Mass348.09
IUPAC NameN-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCCCCN(Cc1cccc(F)c1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H18ClFN2S/c1-2-3-9-22(12-13-5-4-6-15(20)10-13)18-21-16-8-7-14(19)11-17(16)23-18/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyUSNSONCFQKXUJD-UHFFFAOYSA-N
XLogP5.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-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-[1,3-benzothiazol-2-yl-[(3,4-difluorophenyl)methyl]amino]ethyl-butylcarbamic acid
CID 90843662
6-chloro-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 174528643
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N-butyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 141167970
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353
4-[[(6-chloro-1,3-benzothiazol-2-yl)-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 138607116
2-[[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)-heptylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398460
N,N-dibutyl-6-diazenyl-1,3-benzothiazol-2-amine
CID 21063466
N-(6-chloro-1,3-benzothiazol-2-yl)-3-pentoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40983145
2-[2-(4-chlorophenyl)ethyl-[(3-fluorophenyl)methyl]amino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 155027737
3-butoxy-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959443
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319050

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (CID 141167965) is N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is CCCCN(Cc1cccc(F)c1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is USNSONCFQKXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2S/c1-2-3-9-22(12-13-5-4-6-15(20)10-13)18-21-16-8-7-14(19)11-17(16)23-18/h4-8,10-11H,2-3,9,12H2,1H3.
What are the key properties of N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 348.87 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141167965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).