N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide

C22H24N4O3S — CID 166208605

IUPACN-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C22H24N4O3S/c1-14-17(12-23-13-25-14)19(27)24-9-10-26-20(28)18(30-21(26)29)11-15-5-7-16(8-6-15)22(2,3)4/h5-8,11-13H,9-10H2,1-4H3,(H,24,27)/b18-11+
InChIKeyOXNXIIVDSHBYEE-WOJGMQOQSA-N
MW424.53 g/mol
LogP3.55
Rot. Bonds5

About N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide

N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 166208605) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide
PubChem CID166208605
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1ncncc1C(=O)NCCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C22H24N4O3S/c1-14-17(12-23-13-25-14)19(27)24-9-10-26-20(28)18(30-21(26)29)11-15-5-7-16(8-6-15)22(2,3)4/h5-8,11-13H,9-10H2,1-4H3,(H,24,27)/b18-11+
InChIKeyOXNXIIVDSHBYEE-WOJGMQOQSA-N
XLogP3.55
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.55
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

5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
N-[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-cyanobenzamide
CID 18275760
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 55451555
(E)-N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 166185624
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
CID 51152509
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyethoxy)benzamide
CID 55997693
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 37071332
4-tert-butyl-N-[1-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]benzamide
CID 6250150

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide (CID 166208605) is N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)NCCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is OXNXIIVDSHBYEE-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14-17(12-23-13-25-14)19(27)24-9-10-26-20(28)18(30-21(26)29)11-15-5-7-16(8-6-15)22(2,3)4/h5-8,11-13H,9-10H2,1-4H3,(H,24,27)/b18-11+.
What are the key properties of N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide?
N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 166208605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).