ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

C13H19N3O4S2 — CID 3964013

IUPACethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCNC(=O)NC(=O)C(C)Sc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C13H19N3O4S2/c1-4-14-12(19)16-11(18)8(3)22-13-15-9(7-21-13)6-10(17)20-5-2/h7-8H,4-6H2,1-3H3,(H2,14,16,18,19)
InChIKeyQBSBLHNNIZPYRB-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.58
Rot. Bonds7

About ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 3964013) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID3964013
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Nameethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCNC(=O)NC(=O)C(C)Sc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C13H19N3O4S2/c1-4-14-12(19)16-11(18)8(3)22-13-15-9(7-21-13)6-10(17)20-5-2/h7-8H,4-6H2,1-3H3,(H2,14,16,18,19)
InChIKeyQBSBLHNNIZPYRB-UHFFFAOYSA-N
XLogP1.58
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8545965
ethyl 2-[2-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 46824865
ethyl 2-[2-[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8606311
ethyl 2-[2-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455226
ethyl 2-[2-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455217
ethyl 2-[2-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8546300
ethyl 2-[2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8605844
ethyl 2-[2-[1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 42903180
ethyl 2-[2-[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 42903181
ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455208
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
2-[2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 3964013) is ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is CCNC(=O)NC(=O)C(C)Sc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is QBSBLHNNIZPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-4-14-12(19)16-11(18)8(3)22-13-15-9(7-21-13)6-10(17)20-5-2/h7-8H,4-6H2,1-3H3,(H2,14,16,18,19).
What are the key properties of ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 345.45 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3964013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).