5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14BrNO3S2 — CID 4514853

IUPAC5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=Cc3ccc(Br)o3)SC2=S)cc1
InChIInChI=1S/C17H14BrNO3S2/c1-21-12-4-2-11(3-5-12)8-9-19-16(20)14(24-17(19)23)10-13-6-7-15(18)22-13/h2-7,10H,8-9H2,1H3
InChIKeyICSDISXIBWSOMC-UHFFFAOYSA-N
MW424.34 g/mol
LogP4.49
Rot. Bonds5

About 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514853) has the molecular formula C17H14BrNO3S2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514853
Molecular FormulaC17H14BrNO3S2
Molecular Weight424.34 g/mol
Exact Mass422.96
IUPAC Name5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=Cc3ccc(Br)o3)SC2=S)cc1
InChIInChI=1S/C17H14BrNO3S2/c1-21-12-4-2-11(3-5-12)8-9-19-16(20)14(24-17(19)23)10-13-6-7-15(18)22-13/h2-7,10H,8-9H2,1H3
InChIKeyICSDISXIBWSOMC-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
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

(5E)-3-[2-(4-methoxyphenyl)ethyl]-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136461
(5Z)-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6528250
3-[2-(4-methoxyphenyl)ethyl]-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515244
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276
4-[(Z)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6136620
5-[(2,4-dichlorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515022
3-ethyl-5-[[5-[(4-methoxyphenoxy)methyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1233743
2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734
(5E)-5-[(5-bromofuran-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126128982
(5E)-5-[(5-methylfuran-2-yl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317953
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191794
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514853) is 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3ccc(Br)o3)SC2=S)cc1.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ICSDISXIBWSOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S2/c1-21-12-4-2-11(3-5-12)8-9-19-16(20)14(24-17(19)23)10-13-6-7-15(18)22-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).