2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole

C18H14FN3S2 — CID 159736899

IUPAC2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole
SMILESCc1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)s2)cc1C
InChIInChI=1S/C18H14FN3S2/c1-10-6-7-12(8-11(10)2)18-22-21-16(24-18)9-15-20-17-13(19)4-3-5-14(17)23-15/h3-8H,9H2,1-2H3
InChIKeyNBYMMJYKEJXRGY-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.16
Rot. Bonds3

About 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole

2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole (PubChem CID 159736899) has the molecular formula C18H14FN3S2 and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole
PubChem CID159736899
Molecular FormulaC18H14FN3S2
Molecular Weight355.46 g/mol
Exact Mass355.06
IUPAC Name2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole
SMILESCc1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)s2)cc1C
InChIInChI=1S/C18H14FN3S2/c1-10-6-7-12(8-11(10)2)18-22-21-16(24-18)9-15-20-17-13(19)4-3-5-14(17)23-15/h3-8H,9H2,1-2H3
InChIKeyNBYMMJYKEJXRGY-UHFFFAOYSA-N
XLogP5.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole (CID 159736899) is 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole is Cc1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)s2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole?
The InChIKey is NBYMMJYKEJXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3S2/c1-10-6-7-12(8-11(10)2)18-22-21-16(24-18)9-15-20-17-13(19)4-3-5-14(17)23-15/h3-8H,9H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole?
2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole has a molecular weight of 355.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]methyl]-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 159736899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).