ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate

C18H17N3O7S — CID 2918411

IUPACethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C18H17N3O7S/c1-3-27-17(24)16-11(2)19-18(29-16)20-14(22)10-28-15(23)9-6-12-4-7-13(8-5-12)21(25)26/h4-9H,3,10H2,1-2H3,(H,19,20,22)
InChIKeyGCRLHKNFVMYDHD-UHFFFAOYSA-N
MW419.42 g/mol
LogP2.73
Rot. Bonds8

About ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 2918411) has the molecular formula C18H17N3O7S and a molecular weight of 419.42 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID2918411
Molecular FormulaC18H17N3O7S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Nameethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C18H17N3O7S/c1-3-27-17(24)16-11(2)19-18(29-16)20-14(22)10-28-15(23)9-6-12-4-7-13(8-5-12)21(25)26/h4-9H,3,10H2,1-2H3,(H,19,20,22)
InChIKeyGCRLHKNFVMYDHD-UHFFFAOYSA-N
XLogP2.73
TPSA137.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508502
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
ethyl 4-methyl-2-[[2-(2-nitrophenoxy)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 23969085
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852552
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5025712

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 2918411) is ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GCRLHKNFVMYDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S/c1-3-27-17(24)16-11(2)19-18(29-16)20-14(22)10-28-15(23)9-6-12-4-7-13(8-5-12)21(25)26/h4-9H,3,10H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[3-(4-nitrophenyl)prop-2-enoyloxy]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2918411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).