N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C26H29N3O5S — CID 3987202

IUPACN-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)C2=O)cc1
InChIInChI=1S/C26H29N3O5S/c1-16(2)22(28-23(30)19-9-5-17(3)6-10-19)24(31)27-13-14-29-25(32)21(35-26(29)33)15-18-7-11-20(34-4)12-8-18/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyJKJCCPASKOJORB-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.61
Rot. Bonds9

About N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 3987202) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID3987202
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1ccc(C=C2SC(=O)N(CCNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)C2=O)cc1
InChIInChI=1S/C26H29N3O5S/c1-16(2)22(28-23(30)19-9-5-17(3)6-10-19)24(31)27-13-14-29-25(32)21(35-26(29)33)15-18-7-11-20(34-4)12-8-18/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyJKJCCPASKOJORB-UHFFFAOYSA-N
XLogP3.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

N-[(2S)-1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 71889037
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5138945
N-[1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55338296
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
4-ethoxy-N-[1-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6058872
N-[1-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797819
N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 5202454
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251
2-(benzylcarbamoylamino)-3-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 55553771
N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 6255314
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55909455
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 3987202) is N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is COc1ccc(C=C2SC(=O)N(CCNC(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)C2=O)cc1.
What is the InChIKey of N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is JKJCCPASKOJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-16(2)22(28-23(30)19-9-5-17(3)6-10-19)24(31)27-13-14-29-25(32)21(35-26(29)33)15-18-7-11-20(34-4)12-8-18/h5-12,15-16,22H,13-14H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 495.60 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 3987202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).