(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

C14H8FN3OS2 — CID 97219308

IUPAC(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1ncsc1C(=O)[C@H](C#N)c1nc2cc(F)ccc2s1
InChIInChI=1S/C14H8FN3OS2/c1-7-13(20-6-17-7)12(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m0/s1
InChIKeyVRJPNNOHBDOYOW-VIFPVBQESA-N
MW317.37 g/mol
LogP3.69
Rot. Bonds3

About (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (PubChem CID 97219308) has the molecular formula C14H8FN3OS2 and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
PubChem CID97219308
Molecular FormulaC14H8FN3OS2
Molecular Weight317.37 g/mol
Exact Mass317.01
IUPAC Name(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1ncsc1C(=O)[C@H](C#N)c1nc2cc(F)ccc2s1
InChIInChI=1S/C14H8FN3OS2/c1-7-13(20-6-17-7)12(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m0/s1
InChIKeyVRJPNNOHBDOYOW-VIFPVBQESA-N
XLogP3.69
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (CID 97219308) is (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is Cc1ncsc1C(=O)[C@H](C#N)c1nc2cc(F)ccc2s1.
What is the InChIKey of (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The InChIKey is VRJPNNOHBDOYOW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H8FN3OS2/c1-7-13(20-6-17-7)12(19)9(5-16)14-18-10-4-8(15)2-3-11(10)21-14/h2-4,6,9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
(2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile has a molecular weight of 317.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-1,3-benzothiazol-2-yl)-3-(4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 97219308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).