(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide

C20H18N2O3S — CID 46584982

IUPAC(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C20H18N2O3S/c1-2-16-5-3-6-18(15-16)21-20(23)12-9-17-7-10-19(11-8-17)22-13-4-14-26(22,24)25/h1,3,5-12,15H,4,13-14H2,(H,21,23)/b12-9+
InChIKeyPWAMPTVXEYGPRA-FMIVXFBMSA-N
MW366.44 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide (PubChem CID 46584982) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
PubChem CID46584982
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1
InChIInChI=1S/C20H18N2O3S/c1-2-16-5-3-6-18(15-16)21-20(23)12-9-17-7-10-19(11-8-17)22-13-4-14-26(22,24)25/h1,3,5-12,15H,4,13-14H2,(H,21,23)/b12-9+
InChIKeyPWAMPTVXEYGPRA-FMIVXFBMSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
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
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
(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
(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
(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-[3-(1,1-dioxothiazinan-2-yl)phenyl]prop-2-enamide
CID 166415169
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 31291319
5-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-2,4-difluorobenzamide
CID 56570425

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide (CID 46584982) is (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide is C#Cc1cccc(NC(=O)/C=C/c2ccc(N3CCCS3(=O)=O)cc2)c1.
What is the InChIKey of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide?
The InChIKey is PWAMPTVXEYGPRA-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-2-16-5-3-6-18(15-16)21-20(23)12-9-17-7-10-19(11-8-17)22-13-4-14-26(22,24)25/h1,3,5-12,15H,4,13-14H2,(H,21,23)/b12-9+.
What are the key properties of (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide?
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide has a molecular weight of 366.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide is sourced from PubChem (CID 46584982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).