4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

C22H25N3O4S — CID 55887283

IUPAC4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16(2)23-22(27)18-7-9-19(10-8-18)24-21(26)13-6-17-4-11-20(12-5-17)25-14-3-15-30(25,28)29/h4-13,16H,3,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySOTZPDDOMCFMLP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.02
Rot. Bonds6

About 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide

4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (PubChem CID 55887283) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
PubChem CID55887283
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(N3CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16(2)23-22(27)18-7-9-19(10-8-18)24-21(26)13-6-17-4-11-20(12-5-17)25-14-3-15-30(25,28)29/h4-13,16H,3,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeySOTZPDDOMCFMLP-UHFFFAOYSA-N
XLogP3.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methylbenzamide
CID 7627515
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]prop-2-enamide
CID 55538906
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
(E)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 129377387
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide (CID 55887283) is 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC(=O)C=Cc2ccc(N3CCCS3(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
The InChIKey is SOTZPDDOMCFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16(2)23-22(27)18-7-9-19(10-8-18)24-21(26)13-6-17-4-11-20(12-5-17)25-14-3-15-30(25,28)29/h4-13,16H,3,14-15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide?
4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 55887283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).