[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

C17H17N3O5S — CID 31201445

IUPAC[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCN(C(C)=O)c1nc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C17H17N3O5S/c1-3-19(12(2)21)17-18-14(11-26-17)10-25-16(22)9-6-13-4-7-15(8-5-13)20(23)24/h4-9,11H,3,10H2,1-2H3/b9-6+
InChIKeyXGZDDKSGUZFISY-RMKNXTFCSA-N
MW375.41 g/mol
LogP3.18
Rot. Bonds7

About [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 31201445) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID31201445
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCN(C(C)=O)c1nc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C17H17N3O5S/c1-3-19(12(2)21)17-18-14(11-26-17)10-25-16(22)9-6-13-4-7-15(8-5-13)20(23)24/h4-9,11H,3,10H2,1-2H3/b9-6+
InChIKeyXGZDDKSGUZFISY-RMKNXTFCSA-N
XLogP3.18
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[carbamothioyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 175018579
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
(1-propyltetrazol-5-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9010252
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309101
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55321574

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 31201445) is [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is CCN(C(C)=O)c1nc(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XGZDDKSGUZFISY-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-3-19(12(2)21)17-18-14(11-26-17)10-25-16(22)9-6-13-4-7-15(8-5-13)20(23)24/h4-9,11H,3,10H2,1-2H3/b9-6+.
What are the key properties of [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 375.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 31201445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).