ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

C18H17N3O5S — CID 1180864

IUPACethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H17N3O5S/c1-3-26-14(22)8-11-9-27-18(19-11)20-15(23)10(2)21-16(24)12-6-4-5-7-13(12)17(21)25/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyDTIMYXQIOCPVSD-JTQLQIEISA-N
MW387.42 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 1180864) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID1180864
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Nameethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H17N3O5S/c1-3-26-14(22)8-11-9-27-18(19-11)20-15(23)10(2)21-16(24)12-6-4-5-7-13(12)17(21)25/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,23)/t10-/m0/s1
InChIKeyDTIMYXQIOCPVSD-JTQLQIEISA-N
XLogP1.87
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 3659980
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51146422
2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 46797593
ethyl 2-[2-[[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 29135372
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
ethyl 2-[2-[2-(4-methylpyrazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19534411
ethyl 2-[2-(2-benzylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23886497
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
ethyl 2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 119672769

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 1180864) is ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DTIMYXQIOCPVSD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-3-26-14(22)8-11-9-27-18(19-11)20-15(23)10(2)21-16(24)12-6-4-5-7-13(12)17(21)25/h4-7,9-10H,3,8H2,1-2H3,(H,19,20,23)/t10-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).