(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18BrNO2S3 — CID 126350496

IUPAC(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)SC2=S)c1
InChIInChI=1S/C20H18BrNO2S3/c1-12(2)24-17-8-7-13(9-16(17)21)10-18-19(23)22(20(25)27-18)14-5-4-6-15(11-14)26-3/h4-12H,1-3H3/b18-10-
InChIKeyJOUFLGNMTYPXDD-ZDLGFXPLSA-N
MW480.47 g/mol
LogP6.36
Rot. Bonds5

About (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126350496) has the molecular formula C20H18BrNO2S3 and a molecular weight of 480.47 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126350496
Molecular FormulaC20H18BrNO2S3
Molecular Weight480.47 g/mol
Exact Mass478.97
IUPAC Name(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)SC2=S)c1
InChIInChI=1S/C20H18BrNO2S3/c1-12(2)24-17-8-7-13(9-16(17)21)10-18-19(23)22(20(25)27-18)14-5-4-6-15(11-14)26-3/h4-12H,1-3H3/b18-10-
InChIKeyJOUFLGNMTYPXDD-ZDLGFXPLSA-N
XLogP6.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354377
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334441
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335397
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335236
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344731
(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344284
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335169
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348963
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351990
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350345
(5E)-3-(3-methylsulfanylphenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356413

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126350496) is (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)SC2=S)c1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JOUFLGNMTYPXDD-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H18BrNO2S3/c1-12(2)24-17-8-7-13(9-16(17)21)10-18-19(23)22(20(25)27-18)14-5-4-6-15(11-14)26-3/h4-12H,1-3H3/b18-10-.
What are the key properties of (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.47 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126350496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).