4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine

C11H13ClFN3S — CID 54196381

IUPAC4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine
SMILESCCCN(C)c1nc2c(Cl)cc(F)c(N)c2s1
InChIInChI=1S/C11H13ClFN3S/c1-3-4-16(2)11-15-9-6(12)5-7(13)8(14)10(9)17-11/h5H,3-4,14H2,1-2H3
InChIKeyPMCITVXMFKYWCP-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.52
Rot. Bonds3

About 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine

4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine (PubChem CID 54196381) has the molecular formula C11H13ClFN3S and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine
PubChem CID54196381
Molecular FormulaC11H13ClFN3S
Molecular Weight273.76 g/mol
Exact Mass273.05
IUPAC Name4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine
SMILESCCCN(C)c1nc2c(Cl)cc(F)c(N)c2s1
InChIInChI=1S/C11H13ClFN3S/c1-3-4-16(2)11-15-9-6(12)5-7(13)8(14)10(9)17-11/h5H,3-4,14H2,1-2H3
InChIKeyPMCITVXMFKYWCP-UHFFFAOYSA-N
XLogP3.52
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine (CID 54196381) is 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine is CCCN(C)c1nc2c(Cl)cc(F)c(N)c2s1.
What is the InChIKey of 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine?
The InChIKey is PMCITVXMFKYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3S/c1-3-4-16(2)11-15-9-6(12)5-7(13)8(14)10(9)17-11/h5H,3-4,14H2,1-2H3.
What are the key properties of 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine?
4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine has a molecular weight of 273.76 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-2-N-methyl-2-N-propyl-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 54196381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).