5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile

C20H16FN3OS2 — CID 166839675

IUPAC5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1-c1ncc(-c2ccc(N3CCS(=O)CC3)cc2)s1
InChIInChI=1S/C20H16FN3OS2/c21-16-3-6-18(15(11-16)12-22)20-23-13-19(26-20)14-1-4-17(5-2-14)24-7-9-27(25)10-8-24/h1-6,11,13H,7-10H2
InChIKeyDHLCSXHCVWVVFK-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.06
Rot. Bonds3

About 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile

5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile (PubChem CID 166839675) has the molecular formula C20H16FN3OS2 and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
PubChem CID166839675
Molecular FormulaC20H16FN3OS2
Molecular Weight397.50 g/mol
Exact Mass397.07
IUPAC Name5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
SMILESN#Cc1cc(F)ccc1-c1ncc(-c2ccc(N3CCS(=O)CC3)cc2)s1
InChIInChI=1S/C20H16FN3OS2/c21-16-3-6-18(15(11-16)12-22)20-23-13-19(26-20)14-1-4-17(5-2-14)24-7-9-27(25)10-8-24/h1-6,11,13H,7-10H2
InChIKeyDHLCSXHCVWVVFK-UHFFFAOYSA-N
XLogP4.06
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839576
4-[4-[2-(6-methoxy-3-pyridinyl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839611
5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)benzonitrile
CID 63667343
4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839651
4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile
CID 144828100
2-fluoro-5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]benzonitrile
CID 144901331
4-[4-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]phenyl]thiomorpholine
CID 144828116
4-fluoro-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 142384374
4-[4-[2-(oxolan-3-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839620
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 144828105
4-(4-piperidin-1-ylphenyl)pyridine-3-carbonitrile
CID 118401000
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile (CID 166839675) is 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile is N#Cc1cc(F)ccc1-c1ncc(-c2ccc(N3CCS(=O)CC3)cc2)s1.
What is the InChIKey of 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is DHLCSXHCVWVVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS2/c21-16-3-6-18(15(11-16)12-22)20-23-13-19(26-20)14-1-4-17(5-2-14)24-7-9-27(25)10-8-24/h1-6,11,13H,7-10H2.
What are the key properties of 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile?
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 397.50 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 166839675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).