4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile

C21H19N3O2S2 — CID 144828100

IUPAC4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ncc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
InChIInChI=1S/C21H19N3O2S2/c1-15-12-16(13-22)2-7-19(15)21-23-14-20(27-21)17-3-5-18(6-4-17)24-8-10-28(25,26)11-9-24/h2-7,12,14H,8-11H2,1H3
InChIKeyHUDUKLZRWJSNSY-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.89
Rot. Bonds3

About 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile

4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile (PubChem CID 144828100) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile
PubChem CID144828100
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ncc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
InChIInChI=1S/C21H19N3O2S2/c1-15-12-16(13-22)2-7-19(15)21-23-14-20(27-21)17-3-5-18(6-4-17)24-8-10-28(25,26)11-9-24/h2-7,12,14H,8-11H2,1H3
InChIKeyHUDUKLZRWJSNSY-UHFFFAOYSA-N
XLogP3.89
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile with MolForge

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Related Compounds

4-[4-[2-(6-tert-butyl-3-pyridinyl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 144825399
5-fluoro-2-[5-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]benzonitrile
CID 166839675
2-methyl-5-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole
CID 163230344
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
3-methyl-4-[4-(4-thiomorpholin-4-ylphenyl)pyrazol-1-yl]benzonitrile
CID 166813597
4-[4-[2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 144825472
3-[2-(7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)-1,3-thiazol-5-yl]benzonitrile
CID 11485177
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
CID 104530048
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
4-[4-[2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
CID 166839576
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-phenyl-1,3-thiazol-2-amine
CID 144825445

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile (CID 144828100) is 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ncc(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1.
What is the InChIKey of 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile?
The InChIKey is HUDUKLZRWJSNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-15-12-16(13-22)2-7-19(15)21-23-14-20(27-21)17-3-5-18(6-4-17)24-8-10-28(25,26)11-9-24/h2-7,12,14H,8-11H2,1H3.
What are the key properties of 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile?
4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile has a molecular weight of 409.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-3-methylbenzonitrile is sourced from PubChem (CID 144828100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).