N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine

C13H7ClFIN2S — CID 141064030

IUPACN-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine
SMILESFc1ccc(Nc2ccc(I)cc2Cl)c2scnc12
InChIInChI=1S/C13H7ClFIN2S/c14-8-5-7(16)1-3-10(8)18-11-4-2-9(15)12-13(11)19-6-17-12/h1-6,18H
InChIKeyGTOAUAOFYKSEPI-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.44
Rot. Bonds2

About N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine

N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine (PubChem CID 141064030) has the molecular formula C13H7ClFIN2S and a molecular weight of 404.64 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine
PubChem CID141064030
Molecular FormulaC13H7ClFIN2S
Molecular Weight404.64 g/mol
Exact Mass403.90
IUPAC NameN-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine
SMILESFc1ccc(Nc2ccc(I)cc2Cl)c2scnc12
InChIInChI=1S/C13H7ClFIN2S/c14-8-5-7(16)1-3-10(8)18-11-4-2-9(15)12-13(11)19-6-17-12/h1-6,18H
InChIKeyGTOAUAOFYKSEPI-UHFFFAOYSA-N
XLogP5.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine?
The IUPAC name of N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine (CID 141064030) is N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine?
The canonical SMILES for N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine is Fc1ccc(Nc2ccc(I)cc2Cl)c2scnc12.
What is the InChIKey of N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine?
The InChIKey is GTOAUAOFYKSEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFIN2S/c14-8-5-7(16)1-3-10(8)18-11-4-2-9(15)12-13(11)19-6-17-12/h1-6,18H.
What are the key properties of N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine?
N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine has a molecular weight of 404.64 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)-4-fluoro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 141064030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).