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

C18H13FN2OS2 — CID 73386815

IUPAC4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(-c2ccc(Nc3nc4c(F)cccc4s3)s2)c1
InChIInChI=1S/C18H13FN2OS2/c1-22-12-5-2-4-11(10-12)14-8-9-16(23-14)20-18-21-17-13(19)6-3-7-15(17)24-18/h2-10H,1H3,(H,20,21)
InChIKeyKTKKCYDATRURJX-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.92
Rot. Bonds4

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

4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 73386815) has the molecular formula C18H13FN2OS2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine
PubChem CID73386815
Molecular FormulaC18H13FN2OS2
Molecular Weight356.45 g/mol
Exact Mass356.05
IUPAC Name4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine
SMILESCOc1cccc(-c2ccc(Nc3nc4c(F)cccc4s3)s2)c1
InChIInChI=1S/C18H13FN2OS2/c1-22-12-5-2-4-11(10-12)14-8-9-16(23-14)20-18-21-17-13(19)6-3-7-15(17)24-18/h2-10H,1H3,(H,20,21)
InChIKeyKTKKCYDATRURJX-UHFFFAOYSA-N
XLogP5.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine (CID 73386815) is 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine is COc1cccc(-c2ccc(Nc3nc4c(F)cccc4s3)s2)c1.
What is the InChIKey of 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is KTKKCYDATRURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS2/c1-22-12-5-2-4-11(10-12)14-8-9-16(23-14)20-18-21-17-13(19)6-3-7-15(17)24-18/h2-10H,1H3,(H,20,21).
What are the key properties of 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine?
4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 356.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[5-(3-methoxyphenyl)thiophen-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 73386815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).