2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline

C14H11FN2S2 — CID 104631179

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nc2ccccc2s1
InChIInChI=1S/C14H11FN2S2/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8,16H2
InChIKeyZDAQQKMQDBMLRW-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.31
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline (PubChem CID 104631179) has the molecular formula C14H11FN2S2 and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
PubChem CID104631179
Molecular FormulaC14H11FN2S2
Molecular Weight290.39 g/mol
Exact Mass290.03
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1nc2ccccc2s1
InChIInChI=1S/C14H11FN2S2/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8,16H2
InChIKeyZDAQQKMQDBMLRW-UHFFFAOYSA-N
XLogP4.31
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline (CID 104631179) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline is Nc1cc(F)ccc1SCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline?
The InChIKey is ZDAQQKMQDBMLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S2/c15-9-5-6-12(10(16)7-9)18-8-14-17-11-3-1-2-4-13(11)19-14/h1-7H,8,16H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline has a molecular weight of 290.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 104631179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).