(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C19H18BrN3O4S2 — CID 177101603

IUPAC(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCSc1nc(C)c(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c(C)n1
InChIInChI=1S/C19H18BrN3O4S2/c1-9-12(10(2)22-18(21-9)28-4)8-27-15-5-11(13(20)7-14(15)24)6-16-17(25)23(3)19(26)29-16/h5-7,24H,8H2,1-4H3/b16-6-
InChIKeyMWLZHHHTJCPGLM-SOFYXZRVSA-N
MW496.41 g/mol
LogP4.53
Rot. Bonds5

About (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 177101603) has the molecular formula C19H18BrN3O4S2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID177101603
Molecular FormulaC19H18BrN3O4S2
Molecular Weight496.41 g/mol
Exact Mass494.99
IUPAC Name(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCSc1nc(C)c(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c(C)n1
InChIInChI=1S/C19H18BrN3O4S2/c1-9-12(10(2)22-18(21-9)28-4)8-27-15-5-11(13(20)7-14(15)24)6-16-17(25)23(3)19(26)29-16/h5-7,24H,8H2,1-4H3/b16-6-
InChIKeyMWLZHHHTJCPGLM-SOFYXZRVSA-N
XLogP4.53
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(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-4-hydroxy-5-[(2-methylidene-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 166023491
(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-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896887
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
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
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
(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
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
(5Z)-5-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
(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
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CSc1nc(C)c(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c(C)n1.
What is the InChIKey of (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is MWLZHHHTJCPGLM-SOFYXZRVSA-N. The full InChI is InChI=1S/C19H18BrN3O4S2/c1-9-12(10(2)22-18(21-9)28-4)8-27-15-5-11(13(20)7-14(15)24)6-16-17(25)23(3)19(26)29-16/h5-7,24H,8H2,1-4H3/b16-6-.
What are the key properties of (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 496.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-5-[(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)methoxy]-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 177101603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).