(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H17NO4S — CID 903952

IUPAC(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC(C)C
InChIInChI=1S/C18H17NO4S/c1-11(2)22-15-10-12(6-7-14(15)21-3)9-13-18(20)23-17(19-13)16-5-4-8-24-16/h4-11H,1-3H3/b13-9+
InChIKeySOTGNDYVCQLEPX-UKTHLTGXSA-N
MW343.40 g/mol
LogP3.89
Rot. Bonds5

About (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 903952) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID903952
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC(C)C
InChIInChI=1S/C18H17NO4S/c1-11(2)22-15-10-12(6-7-14(15)21-3)9-13-18(20)23-17(19-13)16-5-4-8-24-16/h4-11H,1-3H3/b13-9+
InChIKeySOTGNDYVCQLEPX-UKTHLTGXSA-N
XLogP3.89
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 903952) is (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC(C)C.
What is the InChIKey of (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is SOTGNDYVCQLEPX-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-11(2)22-15-10-12(6-7-14(15)21-3)9-13-18(20)23-17(19-13)16-5-4-8-24-16/h4-11H,1-3H3/b13-9+.
What are the key properties of (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 343.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 903952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).