cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C16H16BrNO4S2 — CID 19183266

IUPACcyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C(CN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S)OC1CCCCC1
InChIInChI=1S/C16H16BrNO4S2/c17-13-7-6-11(21-13)8-12-15(20)18(16(23)24-12)9-14(19)22-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2/b12-8-
InChIKeyNJXHFMYHCSBZJF-WQLSENKSSA-N
MW430.35 g/mol
LogP4.12
Rot. Bonds4

About cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19183266) has the molecular formula C16H16BrNO4S2 and a molecular weight of 430.35 g/mol. Its IUPAC name is cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID19183266
Molecular FormulaC16H16BrNO4S2
Molecular Weight430.35 g/mol
Exact Mass428.97
IUPAC Namecyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESO=C(CN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S)OC1CCCCC1
InChIInChI=1S/C16H16BrNO4S2/c17-13-7-6-11(21-13)8-12-15(20)18(16(23)24-12)9-14(19)22-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2/b12-8-
InChIKeyNJXHFMYHCSBZJF-WQLSENKSSA-N
XLogP4.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

cyclohexyl 2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2793259
cyclohexyl 2-[(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183287
cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1405131
cyclohexyl 2-[(5Z)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183088
cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182790
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191794
5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514853
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 18808327
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
2-[5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 4514861
5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1362660

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19183266) is cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is O=C(CN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is NJXHFMYHCSBZJF-WQLSENKSSA-N. The full InChI is InChI=1S/C16H16BrNO4S2/c17-13-7-6-11(21-13)8-12-15(20)18(16(23)24-12)9-14(19)22-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2/b12-8-.
What are the key properties of cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 430.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(5Z)-5-[(5-bromofuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19183266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).