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

C21H18ClN3O3S2 — CID 55538311

IUPAC(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClN3O3S2/c22-17-7-5-16(6-8-17)19-14-29-21(23-19)24-20(26)11-4-15-2-9-18(10-3-15)25-12-1-13-30(25,27)28/h2-11,14H,1,12-13H2,(H,23,24,26)/b11-4+
InChIKeyVOAQAADLAMDBCR-NYYWCZLTSA-N
MW459.98 g/mol
LogP4.66
Rot. Bonds5

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

(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide (PubChem CID 55538311) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
PubChem CID55538311
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC Name(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClN3O3S2/c22-17-7-5-16(6-8-17)19-14-29-21(23-19)24-20(26)11-4-15-2-9-18(10-3-15)25-12-1-13-30(25,27)28/h2-11,14H,1,12-13H2,(H,23,24,26)/b11-4+
InChIKeyVOAQAADLAMDBCR-NYYWCZLTSA-N
XLogP4.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466
3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
(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
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 60581734
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
3-(4-chlorophenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4674865
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55433052
(E)-N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28865321
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(N2CCCS2(=O)=O)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
The InChIKey is VOAQAADLAMDBCR-NYYWCZLTSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c22-17-7-5-16(6-8-17)19-14-29-21(23-19)24-20(26)11-4-15-2-9-18(10-3-15)25-12-1-13-30(25,27)28/h2-11,14H,1,12-13H2,(H,23,24,26)/b11-4+.
What are the key properties of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide?
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide has a molecular weight of 459.98 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55538311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).