2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol

C11H18N2O3S2 — CID 111488137

IUPAC2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C11H18N2O3S2/c1-3-4-13(5-6-14)7-10-8-17-11(12-10)9-18(2,15)16/h3,8,14H,1,4-7,9H2,2H3
InChIKeyXUFUYDSGAUAFGC-UHFFFAOYSA-N
MW290.41 g/mol
LogP0.67
Rot. Bonds8

About 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol

2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol (PubChem CID 111488137) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol
PubChem CID111488137
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1csc(CS(C)(=O)=O)n1
InChIInChI=1S/C11H18N2O3S2/c1-3-4-13(5-6-14)7-10-8-17-11(12-10)9-18(2,15)16/h3,8,14H,1,4-7,9H2,2H3
InChIKeyXUFUYDSGAUAFGC-UHFFFAOYSA-N
XLogP0.67
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496598
N-ethyl-N-[4-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 115631792
2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol
CID 111612970
2-[(2-phenyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]ethanol
CID 115631926
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol
CID 115633493
2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 79275716
2-[prop-2-enyl(1,3-thiazol-4-ylmethyl)amino]ethanol
CID 115633439
2-[butyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]ethanol
CID 62015413
2-[(2-methyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276363
2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 115665483
2-methyl-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylaniline
CID 71986927
2-[(2-propyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 113339721

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol (CID 111488137) is 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1csc(CS(C)(=O)=O)n1.
What is the InChIKey of 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol?
The InChIKey is XUFUYDSGAUAFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-3-4-13(5-6-14)7-10-8-17-11(12-10)9-18(2,15)16/h3,8,14H,1,4-7,9H2,2H3.
What are the key properties of 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol?
2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol has a molecular weight of 290.41 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 111488137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).