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

C20H17Cl2N3OS — CID 2131717

IUPACN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(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)/b24-20-
InChIKeyVLKKJRYAGFBBEU-GFMRDNFCSA-N
MW418.35 g/mol
LogP5.90
Rot. Bonds5

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

N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide (PubChem CID 2131717) has the molecular formula C20H17Cl2N3OS and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
PubChem CID2131717
Molecular FormulaC20H17Cl2N3OS
Molecular Weight418.35 g/mol
Exact Mass417.05
IUPAC NameN-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide
SMILESC=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(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)/b24-20-
InChIKeyVLKKJRYAGFBBEU-GFMRDNFCSA-N
XLogP5.90
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide (CID 2131717) is N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide is C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N\c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
The InChIKey is VLKKJRYAGFBBEU-GFMRDNFCSA-N. 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)/b24-20-.
What are the key properties of N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide?
N-[4-[[4-(2,4-dichlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]acetamide has a molecular weight of 418.35 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-2-ylidene]amino]phenyl]acetamide is sourced from PubChem (CID 2131717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).