(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide

C26H20Cl2N2OS — CID 108761232

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)cc3)n2)cc1
InChIInChI=1S/C26H20Cl2N2OS/c1-17-2-8-20(9-3-17)24-16-32-26(30-24)21-10-4-19(5-11-21)15-29-25(31)13-7-18-6-12-22(27)23(28)14-18/h2-14,16H,15H2,1H3,(H,29,31)/b13-7+
InChIKeyHQIVYOWEAPRQMF-NTUHNPAUSA-N
MW479.43 g/mol
LogP7.42
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 108761232) has the molecular formula C26H20Cl2N2OS and a molecular weight of 479.43 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
PubChem CID108761232
Molecular FormulaC26H20Cl2N2OS
Molecular Weight479.43 g/mol
Exact Mass478.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide
SMILESCc1ccc(-c2csc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)cc3)n2)cc1
InChIInChI=1S/C26H20Cl2N2OS/c1-17-2-8-20(9-3-17)24-16-32-26(30-24)21-10-4-19(5-11-21)15-29-25(31)13-7-18-6-12-22(27)23(28)14-18/h2-14,16H,15H2,1H3,(H,29,31)/b13-7+
InChIKeyHQIVYOWEAPRQMF-NTUHNPAUSA-N
XLogP7.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.43
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

[2-methoxy-4-[(E)-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methylamino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108761235
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
CID 108760384
(E)-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 108749601
2-(4-chloro-3-methylphenoxy)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108761245
4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052074
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497
N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pentanamide
CID 108738364
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
2-methoxy-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108738461
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
3,4-dimethyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738384

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide (CID 108761232) is (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide is Cc1ccc(-c2csc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)c(Cl)c4)cc3)n2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is HQIVYOWEAPRQMF-NTUHNPAUSA-N. The full InChI is InChI=1S/C26H20Cl2N2OS/c1-17-2-8-20(9-3-17)24-16-32-26(30-24)21-10-4-19(5-11-21)15-29-25(31)13-7-18-6-12-22(27)23(28)14-18/h2-14,16H,15H2,1H3,(H,29,31)/b13-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 479.43 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108761232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).