4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine

C16H11FN4OS2 — CID 90078532

IUPAC4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)s2)cc1
InChIInChI=1S/C16H11FN4OS2/c1-22-10-7-5-9(6-8-10)14-20-21-16(24-14)19-15-18-13-11(17)3-2-4-12(13)23-15/h2-8H,1H3,(H,18,19,21)
InChIKeyJEXUNQZMGLYWSW-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.71
Rot. Bonds4

About 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine

4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 90078532) has the molecular formula C16H11FN4OS2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine
PubChem CID90078532
Molecular FormulaC16H11FN4OS2
Molecular Weight358.42 g/mol
Exact Mass358.04
IUPAC Name4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)s2)cc1
InChIInChI=1S/C16H11FN4OS2/c1-22-10-7-5-9(6-8-10)14-20-21-16(24-14)19-15-18-13-11(17)3-2-4-12(13)23-15/h2-8H,1H3,(H,18,19,21)
InChIKeyJEXUNQZMGLYWSW-UHFFFAOYSA-N
XLogP4.71
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine (CID 90078532) is 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine is COc1ccc(-c2nnc(Nc3nc4c(F)cccc4s3)s2)cc1.
What is the InChIKey of 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JEXUNQZMGLYWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4OS2/c1-22-10-7-5-9(6-8-10)14-20-21-16(24-14)19-15-18-13-11(17)3-2-4-12(13)23-15/h2-8H,1H3,(H,18,19,21).
What are the key properties of 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine?
4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 358.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 90078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).