(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO2S2 — CID 2720042

IUPAC(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccccc1/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3/b18-12+/t13-/m0/s1
InChIKeyLEFJZDNKFDMCFH-HTMJNSLASA-N
MW448.41 g/mol
LogP6.03
Rot. Bonds5

About (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2720042) has the molecular formula C20H18BrNO2S2 and a molecular weight of 448.41 g/mol. Its IUPAC name is (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2720042
Molecular FormulaC20H18BrNO2S2
Molecular Weight448.41 g/mol
Exact Mass447.00
IUPAC Name(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC[C@H](C)Oc1ccccc1/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3/b18-12+/t13-/m0/s1
InChIKeyLEFJZDNKFDMCFH-HTMJNSLASA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-bromophenyl)-5-[(2-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4091797
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354646
(5Z)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338015
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4206074
2-[2-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43862711
2-[(5Z)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126356427
2-[2-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862736
N-[5-[(2-butan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 5095886
2-[2-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862564
5-[[2-[2-(2-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3939356
N-(4-bromophenyl)-2-[(5E)-5-[[2-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157244
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346237

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2720042) is (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)Oc1ccccc1/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LEFJZDNKFDMCFH-HTMJNSLASA-N. The full InChI is InChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-7-5-4-6-14(17)12-18-19(23)22(20(25)26-18)16-10-8-15(21)9-11-16/h4-13H,3H2,1-2H3/b18-12+/t13-/m0/s1.
What are the key properties of (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.41 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2720042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).