[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C17H21N3O4S2 — CID 7805172

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C17H21N3O4S2/c1-11(2)19-16(23)20-14(21)9-24-15(22)13-6-4-3-5-12(13)10-26-17-18-7-8-25-17/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyHLSJTAKATDUZFT-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.41
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7805172) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7805172
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1
InChIInChI=1S/C17H21N3O4S2/c1-11(2)19-16(23)20-14(21)9-24-15(22)13-6-4-3-5-12(13)10-26-17-18-7-8-25-17/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyHLSJTAKATDUZFT-UHFFFAOYSA-N
XLogP2.41
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805239
[2-(carbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805207
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805161
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805295
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122728
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 11916478
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805297
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122374
(4-methoxycarbonylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8961251
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805275
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 55310090
(4-acetylphenyl) 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 8763934

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 7805172) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is CC(C)NC(=O)NC(=O)COC(=O)c1ccccc1CSC1=NCCS1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is HLSJTAKATDUZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-11(2)19-16(23)20-14(21)9-24-15(22)13-6-4-3-5-12(13)10-26-17-18-7-8-25-17/h3-6,11H,7-10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 395.51 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7805172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).