[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate

C17H15NO6S2 — CID 2184627

IUPAC[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C17H15NO6S2/c1-3-22-14-10-11(6-7-13(14)24-26(2,20)21)9-12-17(19)23-16(18-12)15-5-4-8-25-15/h4-10H,3H2,1-2H3/b12-9-
InChIKeyOLNWBPZPKORFHQ-XFXZXTDPSA-N
MW393.44 g/mol
LogP2.83
Rot. Bonds6

About [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate

[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate (PubChem CID 2184627) has the molecular formula C17H15NO6S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
PubChem CID2184627
Molecular FormulaC17H15NO6S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
SMILESCCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C17H15NO6S2/c1-3-22-14-10-11(6-7-13(14)24-26(2,20)21)9-12-17(19)23-16(18-12)15-5-4-8-25-15/h4-10H,3H2,1-2H3/b12-9-
InChIKeyOLNWBPZPKORFHQ-XFXZXTDPSA-N
XLogP2.83
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2182014
(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914
4-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875482
4-[[3-[(2-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2875033
(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 931033
(4Z)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106452
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
ethyl 2-[4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6488457

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The IUPAC name of [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate (CID 2184627) is [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate is CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OS(C)(=O)=O.
What is the InChIKey of [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
The InChIKey is OLNWBPZPKORFHQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H15NO6S2/c1-3-22-14-10-11(6-7-13(14)24-26(2,20)21)9-12-17(19)23-16(18-12)15-5-4-8-25-15/h4-10H,3H2,1-2H3/b12-9-.
What are the key properties of [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate?
[2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate has a molecular weight of 393.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 2184627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).