N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide

C24H26N4O4S — CID 55909455

IUPACN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(NC(=O)NC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-15(2)26-23(31)27-19-10-8-18(9-11-19)21(29)25-12-13-28-22(30)20(33-24(28)32)14-17-6-4-16(3)5-7-17/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCWIBKBOILRJNKD-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.99
Rot. Bonds7

About N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 55909455) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
PubChem CID55909455
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(NC(=O)NC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26N4O4S/c1-15(2)26-23(31)27-19-10-8-18(9-11-19)21(29)25-12-13-28-22(30)20(33-24(28)32)14-17-6-4-16(3)5-7-17/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCWIBKBOILRJNKD-UHFFFAOYSA-N
XLogP3.99
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821375
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 2671427
4-fluoro-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4812381
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
3-methoxy-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7921251
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 6150303
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-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
tert-butyl N-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55561288
N-[3-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55630381
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide (CID 55909455) is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide is Cc1ccc(C=C2SC(=O)N(CCNC(=O)c3ccc(NC(=O)NC(C)C)cc3)C2=O)cc1.
What is the InChIKey of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is CWIBKBOILRJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-15(2)26-23(31)27-19-10-8-18(9-11-19)21(29)25-12-13-28-22(30)20(33-24(28)32)14-17-6-4-16(3)5-7-17/h4-11,14-15H,12-13H2,1-3H3,(H,25,29)(H2,26,27,31).
What are the key properties of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide?
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 466.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 55909455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).