N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

C25H22ClN7O2S — CID 177436735

IUPACN-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2nc(Cl)c(/C=C(\C#N)c3nc4ccccc4o3)s2)c(NC(C)=O)c1
InChIInChI=1S/C25H22ClN7O2S/c1-4-33(5-2)17-10-11-18(20(13-17)28-15(3)34)31-32-25-30-23(26)22(36-25)12-16(14-27)24-29-19-8-6-7-9-21(19)35-24/h6-13H,4-5H2,1-3H3,(H,28,34)/b16-12+,32-31+
InChIKeyYBARKMYYEPWKFX-RRJPDVTPSA-N
MW520.02 g/mol
LogP7.22
Rot. Bonds8

About N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (PubChem CID 177436735) has the molecular formula C25H22ClN7O2S and a molecular weight of 520.02 g/mol. Its IUPAC name is N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
PubChem CID177436735
Molecular FormulaC25H22ClN7O2S
Molecular Weight520.02 g/mol
Exact Mass519.12
IUPAC NameN-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2nc(Cl)c(/C=C(\C#N)c3nc4ccccc4o3)s2)c(NC(C)=O)c1
InChIInChI=1S/C25H22ClN7O2S/c1-4-33(5-2)17-10-11-18(20(13-17)28-15(3)34)31-32-25-30-23(26)22(36-25)12-16(14-27)24-29-19-8-6-7-9-21(19)35-24/h6-13H,4-5H2,1-3H3,(H,28,34)/b16-12+,32-31+
InChIKeyYBARKMYYEPWKFX-RRJPDVTPSA-N
XLogP7.22
TPSA119.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.02
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (CID 177436735) is N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(/N=N/c2nc(Cl)c(/C=C(\C#N)c3nc4ccccc4o3)s2)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is YBARKMYYEPWKFX-RRJPDVTPSA-N. The full InChI is InChI=1S/C25H22ClN7O2S/c1-4-33(5-2)17-10-11-18(20(13-17)28-15(3)34)31-32-25-30-23(26)22(36-25)12-16(14-27)24-29-19-8-6-7-9-21(19)35-24/h6-13H,4-5H2,1-3H3,(H,28,34)/b16-12+,32-31+.
What are the key properties of N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 520.02 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-4-chloro-1,3-thiazol-2-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 177436735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).