5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14BrNO3S2 — CID 1233772

IUPAC5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(COc3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C17H14BrNO3S2/c1-2-19-16(20)15(24-17(19)23)9-13-7-8-14(22-13)10-21-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3
InChIKeyIDGJIRGOHYPWED-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.84
Rot. Bonds5

About 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1233772) has the molecular formula C17H14BrNO3S2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1233772
Molecular FormulaC17H14BrNO3S2
Molecular Weight424.34 g/mol
Exact Mass422.96
IUPAC Name5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2ccc(COc3ccc(Br)cc3)o2)SC1=S
InChIInChI=1S/C17H14BrNO3S2/c1-2-19-16(20)15(24-17(19)23)9-13-7-8-14(22-13)10-21-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3
InChIKeyIDGJIRGOHYPWED-UHFFFAOYSA-N
XLogP4.84
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233743
5-[[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4773376
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
(5E)-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6373648
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
3-ethyl-5-[[5-(2-hydroxyphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114410
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126380275
(5Z)-3-ethyl-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5350333
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(3-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140605217
5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514853
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014631
3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890509

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1233772) is 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(COc3ccc(Br)cc3)o2)SC1=S.
What is the InChIKey of 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IDGJIRGOHYPWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S2/c1-2-19-16(20)15(24-17(19)23)9-13-7-8-14(22-13)10-21-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3.
What are the key properties of 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.34 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).