N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide

C24H28N2O3S — CID 46543632

IUPACN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3C4CC5CC(C4)CC3C5)C2=O)cc1
InChIInChI=1S/C24H28N2O3S/c1-14-2-4-15(5-3-14)13-20-23(28)26(24(29)30-20)7-6-25-22(27)21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,13,16-19,21H,6-12H2,1H3,(H,25,27)/b20-13-
InChIKeyGPNKDQQNNUVGRR-MOSHPQCFSA-N
MW424.57 g/mol
LogP4.22
Rot. Bonds5

About N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide

N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide (PubChem CID 46543632) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
PubChem CID46543632
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3C4CC5CC(C4)CC3C5)C2=O)cc1
InChIInChI=1S/C24H28N2O3S/c1-14-2-4-15(5-3-14)13-20-23(28)26(24(29)30-20)7-6-25-22(27)21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,13,16-19,21H,6-12H2,1H3,(H,25,27)/b20-13-
InChIKeyGPNKDQQNNUVGRR-MOSHPQCFSA-N
XLogP4.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 11914718
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide
CID 3888247
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
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-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46543626
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
CID 55883057
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46543614
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 2671427
diethyl 2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]methylidene]propanedioate
CID 6532798
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide (CID 46543632) is N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3C4CC5CC(C4)CC3C5)C2=O)cc1.
What is the InChIKey of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide?
The InChIKey is GPNKDQQNNUVGRR-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-14-2-4-15(5-3-14)13-20-23(28)26(24(29)30-20)7-6-25-22(27)21-18-9-16-8-17(11-18)12-19(21)10-16/h2-5,13,16-19,21H,6-12H2,1H3,(H,25,27)/b20-13-.
What are the key properties of N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide?
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide is sourced from PubChem (CID 46543632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).