3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile

C12H16ClN3O2S2 — CID 133496820

IUPAC3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile
SMILESCCC1(CC)CN(c2snc(Cl)c2C#N)CCS1(=O)=O
InChIInChI=1S/C12H16ClN3O2S2/c1-3-12(4-2)8-16(5-6-20(12,17)18)11-9(7-14)10(13)15-19-11/h3-6,8H2,1-2H3
InChIKeyCZQYCZHPBPPHTE-UHFFFAOYSA-N
MW333.87 g/mol
LogP2.46
Rot. Bonds3

About 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile

3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile (PubChem CID 133496820) has the molecular formula C12H16ClN3O2S2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile
PubChem CID133496820
Molecular FormulaC12H16ClN3O2S2
Molecular Weight333.87 g/mol
Exact Mass333.04
IUPAC Name3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile
SMILESCCC1(CC)CN(c2snc(Cl)c2C#N)CCS1(=O)=O
InChIInChI=1S/C12H16ClN3O2S2/c1-3-12(4-2)8-16(5-6-20(12,17)18)11-9(7-14)10(13)15-19-11/h3-6,8H2,1-2H3
InChIKeyCZQYCZHPBPPHTE-UHFFFAOYSA-N
XLogP2.46
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.87
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile (CID 133496820) is 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile is CCC1(CC)CN(c2snc(Cl)c2C#N)CCS1(=O)=O.
What is the InChIKey of 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile?
The InChIKey is CZQYCZHPBPPHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S2/c1-3-12(4-2)8-16(5-6-20(12,17)18)11-9(7-14)10(13)15-19-11/h3-6,8H2,1-2H3.
What are the key properties of 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile has a molecular weight of 333.87 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133496820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).