(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one

C19H16BrNO4S2 — CID 2117486

IUPAC(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C2\SCC(=O)N2CC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S2/c1-13-2-8-16(9-3-13)27(24,25)12-19-21(18(23)11-26-19)10-17(22)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3/b19-12-
InChIKeyRMZDFALTXRDADS-UNOMPAQXSA-N
MW466.38 g/mol
LogP3.79
Rot. Bonds5

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

(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one (PubChem CID 2117486) has the molecular formula C19H16BrNO4S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
PubChem CID2117486
Molecular FormulaC19H16BrNO4S2
Molecular Weight466.38 g/mol
Exact Mass464.97
IUPAC Name(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C2\SCC(=O)N2CC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H16BrNO4S2/c1-13-2-8-16(9-3-13)27(24,25)12-19-21(18(23)11-26-19)10-17(22)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3/b19-12-
InChIKeyRMZDFALTXRDADS-UNOMPAQXSA-N
XLogP3.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
CID 2091055
1-[1-(4-Methylphenyl)sulfonyl-2-oxo-2-phenylethyl]pyrrolidin-2-one
CID 15836342
(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
CID 2465958
3-(4-bromophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 9978645
4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10453980
3-(3-bromophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 21943454
(2E)-2-[(4-methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
CID 2091054
(2E)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
CID 2465957
(4-Bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 3511981
2-[(4-Methylphenyl)sulfonylmethylidene]-3-phenacyl-1,3-thiazolidin-4-one
CID 3977612
3-[2-(4-Bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
CID 3979753
3-[2-(4-Bromophenyl)-2-oxoethyl]-2-[(4-chlorophenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one
CID 4967141

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one (CID 2117486) is (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)/C=C2\SCC(=O)N2CC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
The InChIKey is RMZDFALTXRDADS-UNOMPAQXSA-N. The full InChI is InChI=1S/C19H16BrNO4S2/c1-13-2-8-16(9-3-13)27(24,25)12-19-21(18(23)11-26-19)10-17(22)14-4-6-15(20)7-5-14/h2-9,12H,10-11H2,1H3/b19-12-.
What are the key properties of (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one?
(2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2117486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).