methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C22H26N2O5S2 — CID 55672764

IUPACmethyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H26N2O5S2/c1-15(2)13-17-14-30-21(20(17)22(26)29-3)23-19(25)10-7-16-5-8-18(9-6-16)24-11-4-12-31(24,27)28/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,25)/b10-7+
InChIKeyJKSHJKNTBWMWOM-JXMROGBWSA-N
MW462.59 g/mol
LogP3.92
Rot. Bonds7

About methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55672764) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55672764
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Namemethyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C22H26N2O5S2/c1-15(2)13-17-14-30-21(20(17)22(26)29-3)23-19(25)10-7-16-5-8-18(9-6-16)24-11-4-12-31(24,27)28/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,25)/b10-7+
InChIKeyJKSHJKNTBWMWOM-JXMROGBWSA-N
XLogP3.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate 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

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 134018006
methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55538781
(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
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55538983
(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-methylcyclohexyl)prop-2-enamide
CID 51333727
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
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 55538311
(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55672764) is methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is COC(=O)c1c(CC(C)C)csc1NC(=O)/C=C/c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is JKSHJKNTBWMWOM-JXMROGBWSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-15(2)13-17-14-30-21(20(17)22(26)29-3)23-19(25)10-7-16-5-8-18(9-6-16)24-11-4-12-31(24,27)28/h5-10,14-15H,4,11-13H2,1-3H3,(H,23,25)/b10-7+.
What are the key properties of methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55672764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).