(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C18H17BrN4O4S — CID 140896887

IUPAC(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1nc(N)ncc1C(C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C18H17BrN4O4S/c1-8-11(7-21-17(20)22-8)9(2)27-14-4-10(12(19)6-13(14)24)5-15-16(25)23(3)18(26)28-15/h4-7,9,24H,1-3H3,(H2,20,21,22)/b15-5-
InChIKeyNXKANGCWOZRTAT-WCSRMQSCSA-N
MW465.33 g/mol
LogP3.64
Rot. Bonds4

About (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140896887) has the molecular formula C18H17BrN4O4S and a molecular weight of 465.33 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140896887
Molecular FormulaC18H17BrN4O4S
Molecular Weight465.33 g/mol
Exact Mass464.02
IUPAC Name(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCc1nc(N)ncc1C(C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C18H17BrN4O4S/c1-8-11(7-21-17(20)22-8)9(2)27-14-4-10(12(19)6-13(14)24)5-15-16(25)23(3)18(26)28-15/h4-7,9,24H,1-3H3,(H2,20,21,22)/b15-5-
InChIKeyNXKANGCWOZRTAT-WCSRMQSCSA-N
XLogP3.64
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(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-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-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897277
(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-[(4-hydroxy-5-methoxy-2-methylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897181
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471
(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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is Cc1nc(N)ncc1C(C)Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NXKANGCWOZRTAT-WCSRMQSCSA-N. The full InChI is InChI=1S/C18H17BrN4O4S/c1-8-11(7-21-17(20)22-8)9(2)27-14-4-10(12(19)6-13(14)24)5-15-16(25)23(3)18(26)28-15/h4-7,9,24H,1-3H3,(H2,20,21,22)/b15-5-.
What are the key properties of (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 465.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[1-(2-amino-4-methylpyrimidin-5-yl)ethoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140896887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).