3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile

C13H10Cl2N2O3S — CID 91569514

IUPAC3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1)C1=NCCS(=O)(=O)C1
InChIInChI=1S/C13H10Cl2N2O3S/c14-10-2-1-8(5-11(10)15)13(18)9(6-16)12-7-21(19,20)4-3-17-12/h1-2,5,9H,3-4,7H2
InChIKeyUOUPLCOUVGCMCA-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.19
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile

3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile (PubChem CID 91569514) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile
PubChem CID91569514
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cl)c1)C1=NCCS(=O)(=O)C1
InChIInChI=1S/C13H10Cl2N2O3S/c14-10-2-1-8(5-11(10)15)13(18)9(6-16)12-7-21(19,20)4-3-17-12/h1-2,5,9H,3-4,7H2
InChIKeyUOUPLCOUVGCMCA-UHFFFAOYSA-N
XLogP2.19
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile (CID 91569514) is 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Cl)c1)C1=NCCS(=O)(=O)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile?
The InChIKey is UOUPLCOUVGCMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c14-10-2-1-8(5-11(10)15)13(18)9(6-16)12-7-21(19,20)4-3-17-12/h1-2,5,9H,3-4,7H2.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile?
3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile has a molecular weight of 345.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 91569514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).