5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14BrNO2S2 — CID 11293056

IUPAC5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(CC(=O)c3ccc(Br)cc3)SC2=S)cc1
InChIInChI=1S/C18H14BrNO2S2/c1-11-2-8-14(9-3-11)20-17(22)16(24-18(20)23)10-15(21)12-4-6-13(19)7-5-12/h2-9,16H,10H2,1H3
InChIKeyCPHVYVMPFCVNDV-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.76
Rot. Bonds4

About 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 11293056) has the molecular formula C18H14BrNO2S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID11293056
Molecular FormulaC18H14BrNO2S2
Molecular Weight420.35 g/mol
Exact Mass418.96
IUPAC Name5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(CC(=O)c3ccc(Br)cc3)SC2=S)cc1
InChIInChI=1S/C18H14BrNO2S2/c1-11-2-8-14(9-3-11)20-17(22)16(24-18(20)23)10-15(21)12-4-6-13(19)7-5-12/h2-9,16H,10H2,1H3
InChIKeyCPHVYVMPFCVNDV-UHFFFAOYSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(anilinomethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23733002
5-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58642922
5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23238173
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172654120
2-[(5R)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 40555085
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4557902
2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)-N-(4-methylphenyl)acetamide
CID 18892023
3-benzyl-5-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14899446
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
2-imino-5-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 146674629
5-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]-3-(4-chlorophenyl)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 16633868
N-(2-methylphenyl)-2-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetamide
CID 18892076

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 11293056) is 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(CC(=O)c3ccc(Br)cc3)SC2=S)cc1.
What is the InChIKey of 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CPHVYVMPFCVNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2S2/c1-11-2-8-14(9-3-11)20-17(22)16(24-18(20)23)10-15(21)12-4-6-13(19)7-5-12/h2-9,16H,10H2,1H3.
What are the key properties of 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 420.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 11293056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).