(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H10BrNO3S — CID 7963728

IUPAC(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C18H10BrNO3S/c19-13-5-2-1-4-12(13)15-8-7-11(22-15)10-14-18(21)23-17(20-14)16-6-3-9-24-16/h1-10H/b14-10-
InChIKeyCXMHGDOARPRURU-UVTDQMKNSA-N
MW400.25 g/mol
LogP5.12
Rot. Bonds3

About (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 7963728) has the molecular formula C18H10BrNO3S and a molecular weight of 400.25 g/mol. Its IUPAC name is (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID7963728
Molecular FormulaC18H10BrNO3S
Molecular Weight400.25 g/mol
Exact Mass398.96
IUPAC Name(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2ccccc2Br)o1
InChIInChI=1S/C18H10BrNO3S/c19-13-5-2-1-4-12(13)15-8-7-11(22-15)10-14-18(21)23-17(20-14)16-6-3-9-24-16/h1-10H/b14-10-
InChIKeyCXMHGDOARPRURU-UVTDQMKNSA-N
XLogP5.12
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 55.12
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-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6104686
(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1354036
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022
2-(2-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 2875505
(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1297116
(4Z)-2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 5441061
2-(2-bromophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 1103695
(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669602
(4Z)-4-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313039
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4Z)-4-[(4-bromo-2-fluorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313035

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 7963728) is (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2ccccc2Br)o1.
What is the InChIKey of (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is CXMHGDOARPRURU-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H10BrNO3S/c19-13-5-2-1-4-12(13)15-8-7-11(22-15)10-14-18(21)23-17(20-14)16-6-3-9-24-16/h1-10H/b14-10-.
What are the key properties of (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 400.25 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2-bromophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 7963728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).