2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine

C13H9FIN3S — CID 107802835

IUPAC2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H9FIN3S/c14-8-4-12(10(16)5-9(8)15)18-7-1-2-11-13(3-7)19-6-17-11/h1-6,18H,16H2
InChIKeyGLBPTCMDCHCLMV-UHFFFAOYSA-N
MW385.21 g/mol
LogP4.37
Rot. Bonds2

About 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine

2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine (PubChem CID 107802835) has the molecular formula C13H9FIN3S and a molecular weight of 385.21 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
PubChem CID107802835
Molecular FormulaC13H9FIN3S
Molecular Weight385.21 g/mol
Exact Mass384.95
IUPAC Name2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine
SMILESNc1cc(I)c(F)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C13H9FIN3S/c14-8-4-12(10(16)5-9(8)15)18-7-1-2-11-13(3-7)19-6-17-11/h1-6,18H,16H2
InChIKeyGLBPTCMDCHCLMV-UHFFFAOYSA-N
XLogP4.37
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107802771
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
1-N-(1,3-benzothiazol-6-yl)-3-fluorobenzene-1,2-diamine
CID 107802773
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
4-fluoro-5-iodo-2-N-(4-methylphenyl)benzene-1,2-diamine
CID 66101051
4-fluoro-5-iodo-2-N-naphthalen-2-ylbenzene-1,2-diamine
CID 66100498
4-fluoro-5-iodo-2-N-phenylbenzene-1,2-diamine
CID 66101823
2-N-(4-ethoxyphenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66100055
1-N-(1,3-benzothiazol-6-yl)-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 107802827

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine?
The IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine (CID 107802835) is 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine is Nc1cc(I)c(F)cc1Nc1ccc2ncsc2c1.
What is the InChIKey of 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine?
The InChIKey is GLBPTCMDCHCLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN3S/c14-8-4-12(10(16)5-9(8)15)18-7-1-2-11-13(3-7)19-6-17-11/h1-6,18H,16H2.
What are the key properties of 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine?
2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine has a molecular weight of 385.21 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-6-yl)-4-fluoro-5-iodobenzene-1,2-diamine is sourced from PubChem (CID 107802835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).