4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide

C27H23ClN4OS2 — CID 34314198

IUPAC4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C27H23ClN4OS2/c1-3-32(4-2)22-13-7-18(8-14-22)16-20(17-29)26-30-24(23-6-5-15-34-23)27(35-26)31-25(33)19-9-11-21(28)12-10-19/h5-16H,3-4H2,1-2H3,(H,31,33)/b20-16-
InChIKeyJVYMWEMOWIATHM-SILNSSARSA-N
MW519.10 g/mol
LogP7.69
Rot. Bonds8

About 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide

4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide (PubChem CID 34314198) has the molecular formula C27H23ClN4OS2 and a molecular weight of 519.10 g/mol. Its IUPAC name is 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
PubChem CID34314198
Molecular FormulaC27H23ClN4OS2
Molecular Weight519.10 g/mol
Exact Mass518.10
IUPAC Name4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(/C#N)c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C27H23ClN4OS2/c1-3-32(4-2)22-13-7-18(8-14-22)16-20(17-29)26-30-24(23-6-5-15-34-23)27(35-26)31-25(33)19-9-11-21(28)12-10-19/h5-16H,3-4H2,1-2H3,(H,31,33)/b20-16-
InChIKeyJVYMWEMOWIATHM-SILNSSARSA-N
XLogP7.69
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.10
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-chloro-N-(2,4-dithiophen-2-yl-1,3-thiazol-5-yl)benzamide
CID 171703835
N-[2-[(Z)-1-cyano-2-(4-methylphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]thiophene-2-carboxamide
CID 92947302
N-[2-[(1Z,3E)-1-cyano-4-phenylbuta-1,3-dienyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]acetamide
CID 6343459
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
N-[2-[1-cyano-2-(4-methylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3661237
4-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 872196
N-[2-[1-cyano-2-(4-propan-2-ylphenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 3706825
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 15497678
4-chloro-N-[2-[[2-(2-fluorophenoxy)acetyl]amino]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide
CID 34306485
2-chloro-N-[5-[(4-chlorobenzoyl)amino]-4-thiophen-2-yl-1,3-thiazol-2-yl]benzamide;1,4-dioxane
CID 45128836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide (CID 34314198) is 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide is CCN(CC)c1ccc(/C=C(/C#N)c2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide?
The InChIKey is JVYMWEMOWIATHM-SILNSSARSA-N. The full InChI is InChI=1S/C27H23ClN4OS2/c1-3-32(4-2)22-13-7-18(8-14-22)16-20(17-29)26-30-24(23-6-5-15-34-23)27(35-26)31-25(33)19-9-11-21(28)12-10-19/h5-16H,3-4H2,1-2H3,(H,31,33)/b20-16-.
What are the key properties of 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide?
4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide has a molecular weight of 519.10 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(Z)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-4-thiophen-2-yl-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 34314198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).