(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one

C16H15NO5S2 — CID 67834287

IUPAC(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one
SMILESCO/C=C/C(=O)O.CSc1nc(-c2cc3c(o2)C(=O)CC=C3)cs1
InChIInChI=1S/C12H9NO2S2.C4H6O3/c1-16-12-13-8(6-17-12)10-5-7-3-2-4-9(14)11(7)15-10;1-7-3-2-4(5)6/h2-3,5-6H,4H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyOEAWOIZGRNKLDR-ZPYUXNTASA-N
MW365.43 g/mol
LogP3.96
Rot. Bonds4

About (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one

(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one (PubChem CID 67834287) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one.

Molecular Properties

Compound Name(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one
PubChem CID67834287
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one
SMILESCO/C=C/C(=O)O.CSc1nc(-c2cc3c(o2)C(=O)CC=C3)cs1
InChIInChI=1S/C12H9NO2S2.C4H6O3/c1-16-12-13-8(6-17-12)10-5-7-3-2-4-9(14)11(7)15-10;1-7-3-2-4(5)6/h2-3,5-6H,4H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyOEAWOIZGRNKLDR-ZPYUXNTASA-N
XLogP3.96
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one?
The IUPAC name of (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one (CID 67834287) is (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one.
What is the SMILES notation for (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one?
The canonical SMILES for (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one is CO/C=C/C(=O)O.CSc1nc(-c2cc3c(o2)C(=O)CC=C3)cs1.
What is the InChIKey of (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one?
The InChIKey is OEAWOIZGRNKLDR-ZPYUXNTASA-N. The full InChI is InChI=1S/C12H9NO2S2.C4H6O3/c1-16-12-13-8(6-17-12)10-5-7-3-2-4-9(14)11(7)15-10;1-7-3-2-4(5)6/h2-3,5-6H,4H2,1H3;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one?
(E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one has a molecular weight of 365.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxyprop-2-enoic acid;2-(2-methylsulfanyl-1,3-thiazol-4-yl)-6H-1-benzofuran-7-one is sourced from PubChem (CID 67834287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).