(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one

C16H12BrNO3S — CID 7779117

IUPAC(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C\c2cc(Br)cs2)C(=O)O1
InChIInChI=1S/C16H12BrNO3S/c1-2-20-14-6-4-3-5-12(14)15-18-13(16(19)21-15)8-11-7-10(17)9-22-11/h3-9H,2H2,1H3/b13-8-
InChIKeyPOUOQRMVNZRBAC-JYRVWZFOSA-N
MW378.25 g/mol
LogP4.25
Rot. Bonds4

About (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 7779117) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
PubChem CID7779117
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
SMILESCCOc1ccccc1C1=N/C(=C\c2cc(Br)cs2)C(=O)O1
InChIInChI=1S/C16H12BrNO3S/c1-2-20-14-6-4-3-5-12(14)15-18-13(16(19)21-15)8-11-7-10(17)9-22-11/h3-9H,2H2,1H3/b13-8-
InChIKeyPOUOQRMVNZRBAC-JYRVWZFOSA-N
XLogP4.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 7779200
2-(2-ethoxyphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 4810518
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966
(4Z)-2-(2-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 7963704
(4E)-2-(2-ethoxyphenyl)-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2694649
4-[(4-bromothiophen-2-yl)methylidene]-2-(5-chloro-2-methoxyphenyl)-1,3-oxazol-5-one
CID 4593945
4-[(4-bromothiophen-2-yl)methylidene]-2-(3,4-dimethoxyphenyl)-1,3-oxazol-5-one
CID 3687223
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 2647754
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 6293358
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one (CID 7779117) is (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccccc1C1=N/C(=C\c2cc(Br)cs2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one?
The InChIKey is POUOQRMVNZRBAC-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-2-20-14-6-4-3-5-12(14)15-18-13(16(19)21-15)8-11-7-10(17)9-22-11/h3-9H,2H2,1H3/b13-8-.
What are the key properties of (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 378.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromothiophen-2-yl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 7779117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).