5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole

C18H15FN2S2 — CID 170144866

IUPAC5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(F)c(Cc3nc4ccccc4s3)ccc2s1
InChIInChI=1S/C18H15FN2S2/c1-10(2)18-21-17-14(23-18)8-7-11(16(17)19)9-15-20-12-5-3-4-6-13(12)22-15/h3-8,10H,9H2,1-2H3
InChIKeyWMBOXMATKIASRX-UHFFFAOYSA-N
MW342.46 g/mol
LogP5.76
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole

5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole (PubChem CID 170144866) has the molecular formula C18H15FN2S2 and a molecular weight of 342.46 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole
PubChem CID170144866
Molecular FormulaC18H15FN2S2
Molecular Weight342.46 g/mol
Exact Mass342.07
IUPAC Name5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole
SMILESCC(C)c1nc2c(F)c(Cc3nc4ccccc4s3)ccc2s1
InChIInChI=1S/C18H15FN2S2/c1-10(2)18-21-17-14(23-18)8-7-11(16(17)19)9-15-20-12-5-3-4-6-13(12)22-15/h3-8,10H,9H2,1-2H3
InChIKeyWMBOXMATKIASRX-UHFFFAOYSA-N
XLogP5.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
CID 84784894
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-propan-2-yl-5-tritio-1,3-benzothiazole
CID 155790204
2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
CID 8801901
4-(aminomethyl)-1-(1,3-benzothiazol-2-yl)-6-methylheptan-2-one
CID 116576947
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole (CID 170144866) is 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole is CC(C)c1nc2c(F)c(Cc3nc4ccccc4s3)ccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole?
The InChIKey is WMBOXMATKIASRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2S2/c1-10(2)18-21-17-14(23-18)8-7-11(16(17)19)9-15-20-12-5-3-4-6-13(12)22-15/h3-8,10H,9H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole?
5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 342.46 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 170144866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).