N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide

C22H19N5O5S — CID 118339535

IUPACN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESO=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(NCCNC(=O)c3ccccc3)n2)S1
InChIInChI=1S/C22H19N5O5S/c28-19(14-5-2-1-3-6-14)23-8-9-24-21-25-15(11-17-20(29)27-22(30)33-17)12-18(26-21)32-13-16-7-4-10-31-16/h1-7,10-12H,8-9,13H2,(H,23,28)(H,24,25,26)(H,27,29,30)/b17-11+
InChIKeyVVYJQKORCZETRX-GZTJUZNOSA-N
MW465.49 g/mol
LogP2.81
Rot. Bonds9

About N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide

N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 118339535) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID118339535
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESO=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(NCCNC(=O)c3ccccc3)n2)S1
InChIInChI=1S/C22H19N5O5S/c28-19(14-5-2-1-3-6-14)23-8-9-24-21-25-15(11-17-20(29)27-22(30)33-17)12-18(26-21)32-13-16-7-4-10-31-16/h1-7,10-12H,8-9,13H2,(H,23,28)(H,24,25,26)(H,27,29,30)/b17-11+
InChIKeyVVYJQKORCZETRX-GZTJUZNOSA-N
XLogP2.81
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339261
N-[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339352
2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 118339394
(5Z)-5-[[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-6-(furan-2-ylmethoxy)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339626
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
CID 123929624
(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339268
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
(5Z)-5-[[2-[2-(benzenesulfonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-6-(2-methoxyethoxy)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339744
5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
N-(furan-2-ylmethyl)-4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 6296213
5-[[2-[4-[[[5-(furan-2-yl)furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77144916
6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118339271

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide (CID 118339535) is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide is O=C1NC(=O)/C(=C\c2cc(OCc3ccco3)nc(NCCNC(=O)c3ccccc3)n2)S1.
What is the InChIKey of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is VVYJQKORCZETRX-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H19N5O5S/c28-19(14-5-2-1-3-6-14)23-8-9-24-21-25-15(11-17-20(29)27-22(30)33-17)12-18(26-21)32-13-16-7-4-10-31-16/h1-7,10-12H,8-9,13H2,(H,23,28)(H,24,25,26)(H,27,29,30)/b17-11+.
What are the key properties of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 465.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 118339535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).