4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde

C13H20N2O3S2 — CID 102887116

IUPAC4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)c1nc(N2CCS(=O)(=O)CC2C)sc1C=O
InChIInChI=1S/C13H20N2O3S2/c1-4-9(2)12-11(7-16)19-13(14-12)15-5-6-20(17,18)8-10(15)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyVIDVFKOALGVNSZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.09
Rot. Bonds4

About 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde

4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 102887116) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID102887116
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)c1nc(N2CCS(=O)(=O)CC2C)sc1C=O
InChIInChI=1S/C13H20N2O3S2/c1-4-9(2)12-11(7-16)19-13(14-12)15-5-6-20(17,18)8-10(15)3/h7,9-10H,4-6,8H2,1-3H3
InChIKeyVIDVFKOALGVNSZ-UHFFFAOYSA-N
XLogP2.09
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde (CID 102887116) is 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde is CCC(C)c1nc(N2CCS(=O)(=O)CC2C)sc1C=O.
What is the InChIKey of 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is VIDVFKOALGVNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-4-9(2)12-11(7-16)19-13(14-12)15-5-6-20(17,18)8-10(15)3/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde?
4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 316.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 102887116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).