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

C20H21N5O5S — CID 118339261

IUPACN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOCCOc1cc(/C=C2/SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N5O5S/c1-29-9-10-30-16-12-14(11-15-18(27)25-20(28)31-15)23-19(24-16)22-8-7-21-17(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,21,26)(H,22,23,24)(H,25,27,28)/b15-11+
InChIKeyLXVSNVYVQXSECF-RVDMUPIBSA-N
MW443.49 g/mol
LogP1.67
Rot. Bonds10

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

N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide (PubChem CID 118339261) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
PubChem CID118339261
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
SMILESCOCCOc1cc(/C=C2/SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1
InChIInChI=1S/C20H21N5O5S/c1-29-9-10-30-16-12-14(11-15-18(27)25-20(28)31-15)23-19(24-16)22-8-7-21-17(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,21,26)(H,22,23,24)(H,25,27,28)/b15-11+
InChIKeyLXVSNVYVQXSECF-RVDMUPIBSA-N
XLogP1.67
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.67
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-(furan-2-ylmethoxy)pyrimidin-2-yl]amino]ethyl]benzamide
CID 118339535
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
(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
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339446
N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 31658784
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339262
(5Z)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339453
(5E)-5-[[6-[2-(dimethylamino)ethoxy]-2-(4-pyrimidin-5-ylpiperazin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339458
(5Z)-5-[[6-[benzyl(methyl)amino]-2-[2-(4-oxo-3H-quinazolin-2-yl)ethylamino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 136999988
(5Z)-5-[[2-[4-(benzenesulfonyl)piperazin-1-yl]-6-phenylmethoxypyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339268
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
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-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide (CID 118339261) is N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)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-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide is COCCOc1cc(/C=C2/SC(=O)NC2=O)nc(NCCNC(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
The InChIKey is LXVSNVYVQXSECF-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-29-9-10-30-16-12-14(11-15-18(27)25-20(28)31-15)23-19(24-16)22-8-7-21-17(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,21,26)(H,22,23,24)(H,25,27,28)/b15-11+.
What are the key properties of N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide?
N-[2-[[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide has a molecular weight of 443.49 g/mol, XLogP of 1.67, 10 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-(2-methoxyethoxy)pyrimidin-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 118339261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).