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

C23H17BrN4O5S — CID 140896854

IUPACN-[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
SMILESCN1C(=O)S/C(=C\c2cc(OCc3ccc(NC(=O)c4cccnc4)nc3)c(O)cc2Br)C1=O
InChIInChI=1S/C23H17BrN4O5S/c1-28-22(31)19(34-23(28)32)8-15-7-18(17(29)9-16(15)24)33-12-13-4-5-20(26-10-13)27-21(30)14-3-2-6-25-11-14/h2-11,29H,12H2,1H3,(H,26,27,30)/b19-8-
InChIKeyVSFLUKJOFNFUIJ-UWVJOHFNSA-N
MW541.38 g/mol
LogP4.44
Rot. Bonds6

About 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

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 (PubChem CID 140896854) has the molecular formula C23H17BrN4O5S and a molecular weight of 541.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID140896854
Molecular FormulaC23H17BrN4O5S
Molecular Weight541.38 g/mol
Exact Mass540.01
IUPAC NameN-[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
SMILESCN1C(=O)S/C(=C\c2cc(OCc3ccc(NC(=O)c4cccnc4)nc3)c(O)cc2Br)C1=O
InChIInChI=1S/C23H17BrN4O5S/c1-28-22(31)19(34-23(28)32)8-15-7-18(17(29)9-16(15)24)33-12-13-4-5-20(26-10-13)27-21(30)14-3-2-6-25-11-14/h2-11,29H,12H2,1H3,(H,26,27,30)/b19-8-
InChIKeyVSFLUKJOFNFUIJ-UWVJOHFNSA-N
XLogP4.44
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.38
LogP ≤ 54.44
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 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 with MolForge

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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
(5Z)-5-[[2-bromo-4-hydroxy-5-(quinolin-3-ylmethoxy)phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897277
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-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
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
(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-4-methyl-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 158072460
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912623
(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
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7279364
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)S/C(=C\c2cc(OCc3ccc(NC(=O)c4cccnc4)nc3)c(O)cc2Br)C1=O.
What is the InChIKey of 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?
The InChIKey is VSFLUKJOFNFUIJ-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H17BrN4O5S/c1-28-22(31)19(34-23(28)32)8-15-7-18(17(29)9-16(15)24)33-12-13-4-5-20(26-10-13)27-21(30)14-3-2-6-25-11-14/h2-11,29H,12H2,1H3,(H,26,27,30)/b19-8-.
What are the key properties of 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?
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 has a molecular weight of 541.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140896854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).