2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide

C12H18N2O3S2 — CID 86989604

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)S(=O)(=O)Cc1csc(CC)n1
InChIInChI=1S/C12H18N2O3S2/c1-4-6-13-12(15)9(3)19(16,17)8-10-7-18-11(5-2)14-10/h4,7,9H,1,5-6,8H2,2-3H3,(H,13,15)
InChIKeyPRUSYSJYJXKMON-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.31
Rot. Bonds7

About 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide

2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide (PubChem CID 86989604) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide
PubChem CID86989604
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)S(=O)(=O)Cc1csc(CC)n1
InChIInChI=1S/C12H18N2O3S2/c1-4-6-13-12(15)9(3)19(16,17)8-10-7-18-11(5-2)14-10/h4,7,9H,1,5-6,8H2,2-3H3,(H,13,15)
InChIKeyPRUSYSJYJXKMON-UHFFFAOYSA-N
XLogP1.31
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)methylamino]-N-prop-2-enylpropanamide
CID 61043268
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119869551
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 94256521
3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 87024592
(2S)-2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]butanamide;dihydrochloride
CID 119869550
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 110374660
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 86989584
(2S)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]-N-phenylpropanamide
CID 51936036
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 95300643
N-(2,6-difluorophenyl)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]propanamide
CID 112816880
2-(2-ethyl-1,3-thiazol-4-yl)-N-methylacetamide
CID 130662599
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]pentan-1-ol
CID 111104868

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide (CID 86989604) is 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)S(=O)(=O)Cc1csc(CC)n1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide?
The InChIKey is PRUSYSJYJXKMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-6-13-12(15)9(3)19(16,17)8-10-7-18-11(5-2)14-10/h4,7,9H,1,5-6,8H2,2-3H3,(H,13,15).
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide?
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide has a molecular weight of 302.42 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 86989604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).