ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium

C11H12NO4ReS- — CID 154681884

IUPACethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1nc[c-]s1.[Re]
InChIInChI=1S/C11H12NO4S.Re/c1-4-15-11(14)7(2)9(16-8(3)13)10-12-5-6-17-10;/h5,9H,2,4H2,1,3H3;/q-1;
InChIKeySISRWZMKMCGNAF-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.66
Rot. Bonds5

About ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium

ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium (PubChem CID 154681884) has the molecular formula C11H12NO4ReS- and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium.

Molecular Properties

Compound Nameethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium
PubChem CID154681884
Molecular FormulaC11H12NO4ReS-
Molecular Weight440.49 g/mol
Exact Mass441.01
IUPAC Nameethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1nc[c-]s1.[Re]
InChIInChI=1S/C11H12NO4S.Re/c1-4-15-11(14)7(2)9(16-8(3)13)10-12-5-6-17-10;/h5,9H,2,4H2,1,3H3;/q-1;
InChIKeySISRWZMKMCGNAF-UHFFFAOYSA-N
XLogP1.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium?
The IUPAC name of ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium (CID 154681884) is ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium.
What is the SMILES notation for ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium?
The canonical SMILES for ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium is C=C(C(=O)OCC)C(OC(C)=O)c1nc[c-]s1.[Re].
What is the InChIKey of ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium?
The InChIKey is SISRWZMKMCGNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO4S.Re/c1-4-15-11(14)7(2)9(16-8(3)13)10-12-5-6-17-10;/h5,9H,2,4H2,1,3H3;/q-1;.
What are the key properties of ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium?
ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium has a molecular weight of 440.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy(5H-1,3-thiazol-5-id-2-yl)methyl]prop-2-enoate;rhenium is sourced from PubChem (CID 154681884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).