3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide

C22H25N3O4S — CID 55705899

IUPAC3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C22H25N3O4S/c1-2-13-23-22(27)18-5-3-6-19(16-18)24-21(26)12-9-17-7-10-20(11-8-17)25-14-4-15-30(25,28)29/h3,5-12,16H,2,4,13-15H2,1H3,(H,23,27)(H,24,26)/b12-9+
InChIKeyFOEFMKNLRQZBAX-FMIVXFBMSA-N
MW427.53 g/mol
LogP3.02
Rot. Bonds7

About 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide

3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide (PubChem CID 55705899) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
PubChem CID55705899
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C22H25N3O4S/c1-2-13-23-22(27)18-5-3-6-19(16-18)24-21(26)12-9-17-7-10-20(11-8-17)25-14-4-15-30(25,28)29/h3,5-12,16H,2,4,13-15H2,1H3,(H,23,27)(H,24,26)/b12-9+
InChIKeyFOEFMKNLRQZBAX-FMIVXFBMSA-N
XLogP3.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
CID 55510509
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
4-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 55887283
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
N'-[3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]-3-nitrobenzohydrazide
CID 55510645
N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17197071
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 31260829

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide?
The IUPAC name of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide (CID 55705899) is 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide?
The canonical SMILES for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide is CCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1.
What is the InChIKey of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide?
The InChIKey is FOEFMKNLRQZBAX-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-13-23-22(27)18-5-3-6-19(16-18)24-21(26)12-9-17-7-10-20(11-8-17)25-14-4-15-30(25,28)29/h3,5-12,16H,2,4,13-15H2,1H3,(H,23,27)(H,24,26)/b12-9+.
What are the key properties of 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide?
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide has a molecular weight of 427.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide is sourced from PubChem (CID 55705899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).