(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C21H15BrN2O4S — CID 140897277

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3cnc4ccccc4c3)c(O)cc2Br)C1=O
InChIInChI=1S/C21H15BrN2O4S/c1-24-20(26)19(29-21(24)27)8-14-7-18(17(25)9-15(14)22)28-11-12-6-13-4-2-3-5-16(13)23-10-12/h2-10,25H,11H2,1H3/b19-8-
InChIKeyUVWDPQVSDLDBKV-UWVJOHFNSA-N
MW471.33 g/mol
LogP4.95
Rot. Bonds4

About (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897277) has the molecular formula C21H15BrN2O4S and a molecular weight of 471.33 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140897277
Molecular FormulaC21H15BrN2O4S
Molecular Weight471.33 g/mol
Exact Mass469.99
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3cnc4ccccc4c3)c(O)cc2Br)C1=O
InChIInChI=1S/C21H15BrN2O4S/c1-24-20(26)19(29-21(24)27)8-14-7-18(17(25)9-15(14)22)28-11-12-6-13-4-2-3-5-16(13)23-10-12/h2-10,25H,11H2,1H3/b19-8-
InChIKeyUVWDPQVSDLDBKV-UWVJOHFNSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[5-[(2-anilinopyrimidin-5-yl)methoxy]-2-bromo-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897276
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
(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
(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-3-fluoro-4-hydroxy-5-[(2-methylpyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896915
(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-methyl-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 158072460
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-butyl-1,3-thiazolidine-2,4-dione
CID 126067676
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126171192
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 19260734

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897277) is (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(OCc3cnc4ccccc4c3)c(O)cc2Br)C1=O.
What is the InChIKey of (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UVWDPQVSDLDBKV-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H15BrN2O4S/c1-24-20(26)19(29-21(24)27)8-14-7-18(17(25)9-15(14)22)28-11-12-6-13-4-2-3-5-16(13)23-10-12/h2-10,25H,11H2,1H3/b19-8-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 471.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).