[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate

C17H20N2O5S — CID 71899190

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CC1
InChIInChI=1S/C17H20N2O5S/c20-16(18-14-5-6-14)12-24-17(21)9-4-13-2-7-15(8-3-13)19-10-1-11-25(19,22)23/h2-4,7-9,14H,1,5-6,10-12H2,(H,18,20)
InChIKeyPBDTWSBTVHBPQI-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.06
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate (PubChem CID 71899190) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
PubChem CID71899190
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CC1
InChIInChI=1S/C17H20N2O5S/c20-16(18-14-5-6-14)12-24-17(21)9-4-13-2-7-15(8-3-13)19-10-1-11-25(19,22)23/h2-4,7-9,14H,1,5-6,10-12H2,(H,18,20)
InChIKeyPBDTWSBTVHBPQI-UHFFFAOYSA-N
XLogP1.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55973426
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55323536
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
CID 55683210

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate (CID 71899190) is [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate?
The InChIKey is PBDTWSBTVHBPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c20-16(18-14-5-6-14)12-24-17(21)9-4-13-2-7-15(8-3-13)19-10-1-11-25(19,22)23/h2-4,7-9,14H,1,5-6,10-12H2,(H,18,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate has a molecular weight of 364.42 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 71899190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).