N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

C21H16ClN3OS — CID 12005721

IUPACN-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(/C(C#N)=C\c2cccc(Cl)c2)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H16ClN3OS/c1-13-6-8-16(9-7-13)19-21(24-14(2)26)27-20(25-19)17(12-23)10-15-4-3-5-18(22)11-15/h3-11H,1-2H3,(H,24,26)/b17-10-
InChIKeyWUOTXVCAEYQIGW-YVLHZVERSA-N
MW393.90 g/mol
LogP5.79
Rot. Bonds4

About N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide

N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (PubChem CID 12005721) has the molecular formula C21H16ClN3OS and a molecular weight of 393.90 g/mol. Its IUPAC name is N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
PubChem CID12005721
Molecular FormulaC21H16ClN3OS
Molecular Weight393.90 g/mol
Exact Mass393.07
IUPAC NameN-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
SMILESCC(=O)Nc1sc(/C(C#N)=C\c2cccc(Cl)c2)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H16ClN3OS/c1-13-6-8-16(9-7-13)19-21(24-14(2)26)27-20(25-19)17(12-23)10-15-4-3-5-18(22)11-15/h3-11H,1-2H3,(H,24,26)/b17-10-
InChIKeyWUOTXVCAEYQIGW-YVLHZVERSA-N
XLogP5.79
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.90
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide (CID 12005721) is N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is CC(=O)Nc1sc(/C(C#N)=C\c2cccc(Cl)c2)nc1-c1ccc(C)cc1.
What is the InChIKey of N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
The InChIKey is WUOTXVCAEYQIGW-YVLHZVERSA-N. The full InChI is InChI=1S/C21H16ClN3OS/c1-13-6-8-16(9-7-13)19-21(24-14(2)26)27-20(25-19)17(12-23)10-15-4-3-5-18(22)11-15/h3-11H,1-2H3,(H,24,26)/b17-10-.
What are the key properties of N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide?
N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide has a molecular weight of 393.90 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-2-(3-chlorophenyl)-1-cyanoethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 12005721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).