[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C17H16N2O5S2 — CID 24671230

IUPAC[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCC(=O)COC(=O)/C=C/c2csc(C)n2)cs1
InChIInChI=1S/C17H16N2O5S2/c1-11-18-13(9-25-11)3-5-16(21)23-7-15(20)8-24-17(22)6-4-14-10-26-12(2)19-14/h3-6,9-10H,7-8H2,1-2H3/b5-3+,6-4+
InChIKeyCTOQYVLPQISNDB-GGWOSOGESA-N
MW392.46 g/mol
LogP2.60
Rot. Bonds8

About [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 24671230) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID24671230
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCC(=O)COC(=O)/C=C/c2csc(C)n2)cs1
InChIInChI=1S/C17H16N2O5S2/c1-11-18-13(9-25-11)3-5-16(21)23-7-15(20)8-24-17(22)6-4-14-10-26-12(2)19-14/h3-6,9-10H,7-8H2,1-2H3/b5-3+,6-4+
InChIKeyCTOQYVLPQISNDB-GGWOSOGESA-N
XLogP2.60
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate with MolForge

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Related Compounds

methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55507013
(E)-N-(2-methoxyethoxy)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 79673967
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488112
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-enamide
CID 47140362
(2-bromophenyl) (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 16582941
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 16604534
(E)-N-(cyclopentylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 39210473
(E)-N-[(2R)-2-hydroxypropyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 83058567

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 24671230) is [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OCC(=O)COC(=O)/C=C/c2csc(C)n2)cs1.
What is the InChIKey of [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is CTOQYVLPQISNDB-GGWOSOGESA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-11-18-13(9-25-11)3-5-16(21)23-7-15(20)8-24-17(22)6-4-14-10-26-12(2)19-14/h3-6,9-10H,7-8H2,1-2H3/b5-3+,6-4+.
What are the key properties of [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]oxy-2-oxopropyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 24671230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).