[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C17H18N2O3S2 — CID 18170167

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-3-8-18-16(20)12(2)22-17(21)13-4-6-15(7-5-13)24-10-14-9-23-11-19-14/h3-7,9,11-12H,1,8,10H2,2H3,(H,18,20)
InChIKeyZKENYXFBZSVQAA-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.28
Rot. Bonds8

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18170167) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18170167
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc(SCc2cscn2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-3-8-18-16(20)12(2)22-17(21)13-4-6-15(7-5-13)24-10-14-9-23-11-19-14/h3-7,9,11-12H,1,8,10H2,2H3,(H,18,20)
InChIKeyZKENYXFBZSVQAA-UHFFFAOYSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 24652139
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 9063370
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 18091054
[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 43046911
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 8951920
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8954994
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(3-hydroxypropylsulfanyl)benzoate
CID 95348233
N-(2-methyl-6-propan-2-ylphenyl)-4-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 24630594
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392698
[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 51617067
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 45354391

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18170167) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is C=CCNC(=O)C(C)OC(=O)c1ccc(SCc2cscn2)cc1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is ZKENYXFBZSVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-3-8-18-16(20)12(2)22-17(21)13-4-6-15(7-5-13)24-10-14-9-23-11-19-14/h3-7,9,11-12H,1,8,10H2,2H3,(H,18,20).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 362.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18170167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).