N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide

C20H18Cl2N3OS+ — CID 3340964

IUPACN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H17Cl2N3OS/c1-3-10-25-19(17-9-4-14(21)11-18(17)22)12-27-20(25)24-16-7-5-15(6-8-16)23-13(2)26/h3-9,11-12H,1,10H2,2H3,(H,23,26)/p+1
InChIKeyVLKKJRYAGFBBEU-UHFFFAOYSA-O
MW419.36 g/mol
LogP5.90
Rot. Bonds6

About N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide

N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide (PubChem CID 3340964) has the molecular formula C20H18Cl2N3OS+ and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide
PubChem CID3340964
Molecular FormulaC20H18Cl2N3OS+
Molecular Weight419.36 g/mol
Exact Mass418.05
IUPAC NameN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide
SMILESC=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H17Cl2N3OS/c1-3-10-25-19(17-9-4-14(21)11-18(17)22)12-27-20(25)24-16-7-5-15(6-8-16)23-13(2)26/h3-9,11-12H,1,10H2,2H3,(H,23,26)/p+1
InChIKeyVLKKJRYAGFBBEU-UHFFFAOYSA-O
XLogP5.90
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 4844502
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
N-[4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 13219372
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 19181152
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
4-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-amine
CID 2781348
N-[4-[1-(2,4-dichlorophenyl)propylamino]phenyl]acetamide
CID 112827917
N-[4-[1-(2,5-dichlorophenyl)ethylamino]phenyl]acetamide
CID 43111675

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide (CID 3340964) is N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide is C=CC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide?
The InChIKey is VLKKJRYAGFBBEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17Cl2N3OS/c1-3-10-25-19(17-9-4-14(21)11-18(17)22)12-27-20(25)24-16-7-5-15(6-8-16)23-13(2)26/h3-9,11-12H,1,10H2,2H3,(H,23,26)/p+1.
What are the key properties of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide has a molecular weight of 419.36 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-3-ium-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 3340964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).