(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C18H18BrClN2O4S — CID 126383193

IUPAC(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C18H18BrClN2O4S/c1-26-16-12(19)7-11(8-13(16)20)9-14-17(24)22(18(25)27-14)10-15(23)21-5-3-2-4-6-21/h7-9H,2-6,10H2,1H3/b14-9-
InChIKeyQJENSTQFDJDHIQ-ZROIWOOFSA-N
MW473.78 g/mol
LogP4.16
Rot. Bonds4

About (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126383193) has the molecular formula C18H18BrClN2O4S and a molecular weight of 473.78 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126383193
Molecular FormulaC18H18BrClN2O4S
Molecular Weight473.78 g/mol
Exact Mass471.99
IUPAC Name(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C18H18BrClN2O4S/c1-26-16-12(19)7-11(8-13(16)20)9-14-17(24)22(18(25)27-14)10-15(23)21-5-3-2-4-6-21/h7-9H,2-6,10H2,1H3/b14-9-
InChIKeyQJENSTQFDJDHIQ-ZROIWOOFSA-N
XLogP4.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.78
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-[2-bromo-6-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126381603
methyl 2-[2,6-dibromo-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126387084
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 6055102
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5099543
2-[2,6-dichloro-4-[[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5210527
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-dichlorophenoxy]acetic acid
CID 5217215
5-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 4551316
(5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126381496
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643303
ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 5042220
(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126374953
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4034880

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126383193) is (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is QJENSTQFDJDHIQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H18BrClN2O4S/c1-26-16-12(19)7-11(8-13(16)20)9-14-17(24)22(18(25)27-14)10-15(23)21-5-3-2-4-6-21/h7-9H,2-6,10H2,1H3/b14-9-.
What are the key properties of (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 473.78 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-5-chloro-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126383193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).