3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO2S2 — CID 4206074

IUPAC3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)Oc1ccc(C=C2SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-19(23)22(20(25)26-18)16-8-6-15(21)7-9-16/h4-13H,3H2,1-2H3
InChIKeyMDAFNNBLJAHSBD-UHFFFAOYSA-N
MW448.41 g/mol
LogP6.03
Rot. Bonds5

About 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4206074) has the molecular formula C20H18BrNO2S2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4206074
Molecular FormulaC20H18BrNO2S2
Molecular Weight448.41 g/mol
Exact Mass447.00
IUPAC Name3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)Oc1ccc(C=C2SC(=S)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-19(23)22(20(25)26-18)16-8-6-15(21)7-9-16/h4-13H,3H2,1-2H3
InChIKeyMDAFNNBLJAHSBD-UHFFFAOYSA-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

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334569
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345277
(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346566
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347390
(5E)-3-(4-bromophenyl)-5-[[2-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2720042
3-(4-bromophenyl)-5-[(2-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4091797
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344706
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351916
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345635
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4206074) is 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)Oc1ccc(C=C2SC(=S)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MDAFNNBLJAHSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2S2/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-19(23)22(20(25)26-18)16-8-6-15(21)7-9-16/h4-13H,3H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)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 3-(4-bromophenyl)-5-[(4-butan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4206074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).