4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde

C11H16N2O3S2 — CID 79858130

IUPAC4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CCS(C)(=O)=O)c1nc(C2CC2)c(C=O)s1
InChIInChI=1S/C11H16N2O3S2/c1-13(5-6-18(2,15)16)11-12-10(8-3-4-8)9(7-14)17-11/h7-8H,3-6H2,1-2H3
InChIKeyJFXPPAGTMMXWGF-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.31
Rot. Bonds6

About 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde

4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 79858130) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID79858130
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCN(CCS(C)(=O)=O)c1nc(C2CC2)c(C=O)s1
InChIInChI=1S/C11H16N2O3S2/c1-13(5-6-18(2,15)16)11-12-10(8-3-4-8)9(7-14)17-11/h7-8H,3-6H2,1-2H3
InChIKeyJFXPPAGTMMXWGF-UHFFFAOYSA-N
XLogP1.31
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.31
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-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde (CID 79858130) is 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde is CN(CCS(C)(=O)=O)c1nc(C2CC2)c(C=O)s1.
What is the InChIKey of 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is JFXPPAGTMMXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-13(5-6-18(2,15)16)11-12-10(8-3-4-8)9(7-14)17-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde?
4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 288.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[methyl(2-methylsulfonylethyl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79858130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).