(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide

C20H15ClN2O3S — CID 142676415

IUPAC(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-23-19(25)17(27-20(23)26)11-14-3-1-13(2-4-14)7-10-18(22)24/h1-11H,12H2,(H2,22,24)/b10-7+,17-11-
InChIKeyRNIGQLORNLRCHU-RMTJHLMQSA-N
MW398.87 g/mol
LogP4.07
Rot. Bonds5

About (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide

(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide (PubChem CID 142676415) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide
PubChem CID142676415
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-23-19(25)17(27-20(23)26)11-14-3-1-13(2-4-14)7-10-18(22)24/h1-11H,12H2,(H2,22,24)/b10-7+,17-11-
InChIKeyRNIGQLORNLRCHU-RMTJHLMQSA-N
XLogP4.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
(5Z)-3-[(4-chlorophenyl)methyl]-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126245517
2-[4-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 5227211
2-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6307197
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
(5E)-3-[(4-chlorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1338374
3-[(4-chlorophenyl)methyl]-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3532207
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
3-[(4-chlorophenyl)methyl]-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4070946
methyl 4-[[(5Z)-5-[[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 53376696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide (CID 142676415) is (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide?
The InChIKey is RNIGQLORNLRCHU-RMTJHLMQSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c21-16-8-5-15(6-9-16)12-23-19(25)17(27-20(23)26)11-14-3-1-13(2-4-14)7-10-18(22)24/h1-11H,12H2,(H2,22,24)/b10-7+,17-11-.
What are the key properties of (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide?
(E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide has a molecular weight of 398.87 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142676415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).