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

C18H13BrClNO2S2 — CID 23238173

IUPAC5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Br)(CC(=O)c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C18H13BrClNO2S2/c1-11-2-8-14(9-3-11)21-16(23)18(19,25-17(21)24)10-15(22)12-4-6-13(20)7-5-12/h2-9H,10H2,1H3
InChIKeyUPNBKGGOWHZKKF-UHFFFAOYSA-N
MW454.80 g/mol
LogP5.38
Rot. Bonds4

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

5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23238173) has the molecular formula C18H13BrClNO2S2 and a molecular weight of 454.80 g/mol. Its IUPAC name is 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23238173
Molecular FormulaC18H13BrClNO2S2
Molecular Weight454.80 g/mol
Exact Mass452.93
IUPAC Name5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Br)(CC(=O)c3ccc(Cl)cc3)SC2=S)cc1
InChIInChI=1S/C18H13BrClNO2S2/c1-11-2-8-14(9-3-11)21-16(23)18(19,25-17(21)24)10-15(22)12-4-6-13(20)7-5-12/h2-9H,10H2,1H3
InChIKeyUPNBKGGOWHZKKF-UHFFFAOYSA-N
XLogP5.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-bromophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11293056
3-(4-chlorophenyl)-5,5-diethyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 145417028
4-chloro-N-[(4S)-1-(4-methylphenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2041429
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
(3S)-5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 92853040
5-chloro-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]-1-[(4-methylphenyl)methyl]indol-2-one
CID 3569281
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 60623068
(3R)-5-chloro-3-hydroxy-1-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 40875468
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
ethyl 4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713903
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838884

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23238173) is 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(Br)(CC(=O)c3ccc(Cl)cc3)SC2=S)cc1.
What is the InChIKey of 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UPNBKGGOWHZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO2S2/c1-11-2-8-14(9-3-11)21-16(23)18(19,25-17(21)24)10-15(22)12-4-6-13(20)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.80 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-[2-(4-chlorophenyl)-2-oxoethyl]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23238173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).