N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide

C21H19Cl2N3OS — CID 44615145

IUPACN-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide
SMILESC=CCn1c(-c2ccc(C)cc2)c(NC(C)=O)s/c1=N\c1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N3OS/c1-4-12-26-19(15-10-8-13(2)9-11-15)20(24-14(3)27)28-21(26)25-17-7-5-6-16(22)18(17)23/h4-11H,1,12H2,2-3H3,(H,24,27)/b25-21-
InChIKeyNLZKYLLDXPJXAY-DAFNUICNSA-N
MW432.38 g/mol
LogP6.21
Rot. Bonds5

About N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide

N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide (PubChem CID 44615145) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide
PubChem CID44615145
Molecular FormulaC21H19Cl2N3OS
Molecular Weight432.38 g/mol
Exact Mass431.06
IUPAC NameN-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide
SMILESC=CCn1c(-c2ccc(C)cc2)c(NC(C)=O)s/c1=N\c1cccc(Cl)c1Cl
InChIInChI=1S/C21H19Cl2N3OS/c1-4-12-26-19(15-10-8-13(2)9-11-15)20(24-14(3)27)28-21(26)25-17-7-5-6-16(22)18(17)23/h4-11H,1,12H2,2-3H3,(H,24,27)/b25-21-
InChIKeyNLZKYLLDXPJXAY-DAFNUICNSA-N
XLogP6.21
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide (CID 44615145) is N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide is C=CCn1c(-c2ccc(C)cc2)c(NC(C)=O)s/c1=N\c1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is NLZKYLLDXPJXAY-DAFNUICNSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-4-12-26-19(15-10-8-13(2)9-11-15)20(24-14(3)27)28-21(26)25-17-7-5-6-16(22)18(17)23/h4-11H,1,12H2,2-3H3,(H,24,27)/b25-21-.
What are the key properties of N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide?
N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 432.38 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 44615145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).