(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C17H13BrFN3O4S — CID 140896915

IUPAC(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIInChI=1S/C17H13BrFN3O4S/c1-8-20-5-9(6-21-8)7-26-11-3-10(13(18)14(19)15(11)23)4-12-16(24)22(2)17(25)27-12/h3-6,23H,7H2,1-2H3/b12-4-
InChIKeyWNCDZEGMGADDQW-QCDXTXTGSA-N
MW454.28 g/mol
LogP3.64
Rot. Bonds4

About (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140896915) has the molecular formula C17H13BrFN3O4S and a molecular weight of 454.28 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140896915
Molecular FormulaC17H13BrFN3O4S
Molecular Weight454.28 g/mol
Exact Mass452.98
IUPAC Name(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1
InChIInChI=1S/C17H13BrFN3O4S/c1-8-20-5-9(6-21-8)7-26-11-3-10(13(18)14(19)15(11)23)4-12-16(24)22(2)17(25)27-12/h3-6,23H,7H2,1-2H3/b12-4-
InChIKeyWNCDZEGMGADDQW-QCDXTXTGSA-N
XLogP3.64
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[5-[1-(2-aminopyrimidin-5-yl)-1-hydroxypropan-2-yl]oxy-2-bromo-3-fluoro-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897121
(5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897276
(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897277
(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 177101603
N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-3-pyridinyl]-2-methylpropanamide;ethane
CID 159046477
(5Z)-5-[[2-bromo-4-methyl-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 158072460
(5Z)-5-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
N-[5-[[4-bromo-2-hydroxy-5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2-pyridinyl]pyridine-3-carboxamide
CID 140896854
(2Z)-2-[[2-bromo-3-fluoro-4-hydroxy-5-[[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]methoxy]phenyl]methylidene]thieno[2,3-b]pyridin-3-one
CID 140897153
(5Z)-5-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2275777
(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896887
(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 166023491

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140896915) is (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is Cc1ncc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)c(F)c2O)cn1.
What is the InChIKey of (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is WNCDZEGMGADDQW-QCDXTXTGSA-N. The full InChI is InChI=1S/C17H13BrFN3O4S/c1-8-20-5-9(6-21-8)7-26-11-3-10(13(18)14(19)15(11)23)4-12-16(24)22(2)17(25)27-12/h3-6,23H,7H2,1-2H3/b12-4-.
What are the key properties of (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 454.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).