(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide

C22H18ClNO2S — CID 10668430

IUPAC(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide
SMILESO=C(C/C(=C/c1ccco1)C(=S)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO2S/c23-19-10-8-17(9-11-19)21(25)14-18(13-20-7-4-12-26-20)22(27)24-15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,24,27)/b18-13-
InChIKeyOZOVAYUWXXKHCY-AQTBWJFISA-N
MW395.91 g/mol
LogP5.71
Rot. Bonds7

About (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide

(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide (PubChem CID 10668430) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide
PubChem CID10668430
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC Name(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide
SMILESO=C(C/C(=C/c1ccco1)C(=S)NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO2S/c23-19-10-8-17(9-11-19)21(25)14-18(13-20-7-4-12-26-20)22(27)24-15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,24,27)/b18-13-
InChIKeyOZOVAYUWXXKHCY-AQTBWJFISA-N
XLogP5.71
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide?
The IUPAC name of (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide (CID 10668430) is (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide.
What is the SMILES notation for (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide?
The canonical SMILES for (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide is O=C(C/C(=C/c1ccco1)C(=S)NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide?
The InChIKey is OZOVAYUWXXKHCY-AQTBWJFISA-N. The full InChI is InChI=1S/C22H18ClNO2S/c23-19-10-8-17(9-11-19)21(25)14-18(13-20-7-4-12-26-20)22(27)24-15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,24,27)/b18-13-.
What are the key properties of (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide?
(2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide has a molecular weight of 395.91 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-4-(4-chlorophenyl)-2-(furan-2-ylmethylidene)-4-oxobutanethioamide is sourced from PubChem (CID 10668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).