4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile

C14H12FN3S — CID 177360029

IUPAC4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2CCc3nc(N)sc3C2)cc1F
InChIInChI=1S/C14H12FN3S/c15-11-5-8(1-2-10(11)7-16)9-3-4-12-13(6-9)19-14(17)18-12/h1-2,5,9H,3-4,6H2,(H2,17,18)
InChIKeyMVISKIMTOUKNLL-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.01
Rot. Bonds1

About 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile

4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile (PubChem CID 177360029) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile
PubChem CID177360029
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2CCc3nc(N)sc3C2)cc1F
InChIInChI=1S/C14H12FN3S/c15-11-5-8(1-2-10(11)7-16)9-3-4-12-13(6-9)19-14(17)18-12/h1-2,5,9H,3-4,6H2,(H2,17,18)
InChIKeyMVISKIMTOUKNLL-UHFFFAOYSA-N
XLogP3.01
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile (CID 177360029) is 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile is N#Cc1ccc(C2CCc3nc(N)sc3C2)cc1F.
What is the InChIKey of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile?
The InChIKey is MVISKIMTOUKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c15-11-5-8(1-2-10(11)7-16)9-3-4-12-13(6-9)19-14(17)18-12/h1-2,5,9H,3-4,6H2,(H2,17,18).
What are the key properties of 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile?
4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 177360029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).