2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide

C16H11Cl2N3OS — CID 75268695

IUPAC2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#CC(=Cc1csc(C2CC2)n1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2N3OS/c17-11-3-4-13(18)14(6-11)21-15(22)10(7-19)5-12-8-23-16(20-12)9-1-2-9/h3-6,8-9H,1-2H2,(H,21,22)
InChIKeyLLOFYNFXEWQZOO-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.87
Rot. Bonds4

About 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide

2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide (PubChem CID 75268695) has the molecular formula C16H11Cl2N3OS and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide
PubChem CID75268695
Molecular FormulaC16H11Cl2N3OS
Molecular Weight364.26 g/mol
Exact Mass363.00
IUPAC Name2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide
SMILESN#CC(=Cc1csc(C2CC2)n1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2N3OS/c17-11-3-4-13(18)14(6-11)21-15(22)10(7-19)5-12-8-23-16(20-12)9-1-2-9/h3-6,8-9H,1-2H2,(H,21,22)
InChIKeyLLOFYNFXEWQZOO-UHFFFAOYSA-N
XLogP4.87
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495529
2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 47495609
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-thiophen-3-ylprop-2-enamide
CID 2376096
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 24604556
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 27718232
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
2-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-5,5-dimethyl-3-oxohexanenitrile
CID 47497260
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4634545
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-piperazin-1-ylprop-2-enamide
CID 108825381
2-cyano-N-(2,5-dichlorophenyl)-3-[4-(N-phenylanilino)phenyl]prop-2-enamide
CID 3314211

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide (CID 75268695) is 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide is N#CC(=Cc1csc(C2CC2)n1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide?
The InChIKey is LLOFYNFXEWQZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3OS/c17-11-3-4-13(18)14(6-11)21-15(22)10(7-19)5-12-8-23-16(20-12)9-1-2-9/h3-6,8-9H,1-2H2,(H,21,22).
What are the key properties of 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide?
2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide has a molecular weight of 364.26 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2-cyclopropyl-1,3-thiazol-4-yl)-N-(2,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 75268695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).