(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide

C20H22N2O4S — CID 110304501

IUPAC(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide
SMILESCOc1ccc(N2CCCS2(=O)=O)cc1NC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-15(16-7-4-3-5-8-16)13-20(23)21-18-14-17(9-10-19(18)26-2)22-11-6-12-27(22,24)25/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,21,23)/b15-13+
InChIKeyUGAQRGGLWXTCPA-FYWRMAATSA-N
MW386.47 g/mol
LogP3.28
Rot. Bonds5

About (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide

(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide (PubChem CID 110304501) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide
PubChem CID110304501
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide
SMILESCOc1ccc(N2CCCS2(=O)=O)cc1NC(=O)/C=C(\C)c1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-15(16-7-4-3-5-8-16)13-20(23)21-18-14-17(9-10-19(18)26-2)22-11-6-12-27(22,24)25/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,21,23)/b15-13+
InChIKeyUGAQRGGLWXTCPA-FYWRMAATSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-3-phenylpropanamide
CID 110353737
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 7483263
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]acetamide
CID 7627611
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 7483289
3-acetamido-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]propanamide
CID 110421393
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
5-chloro-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methoxybenzamide
CID 7483243
N'-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-N-(2-methoxy-5-methylphenyl)oxamide
CID 44901585
N-(5-acetamido-2-methoxyphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7499116
N-(5-bromo-2-methoxyphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55905131
3-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyphenyl)benzamide
CID 7686104
phenyl N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]carbamate
CID 7627629

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide (CID 110304501) is (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide is COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)/C=C(\C)c1ccccc1.
What is the InChIKey of (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide?
The InChIKey is UGAQRGGLWXTCPA-FYWRMAATSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15(16-7-4-3-5-8-16)13-20(23)21-18-14-17(9-10-19(18)26-2)22-11-6-12-27(22,24)25/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,21,23)/b15-13+.
What are the key properties of (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide?
(E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide has a molecular weight of 386.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 110304501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).