4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline

C23H20N4S — CID 76797321

IUPAC4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline
SMILES[C-]#[N+]C([N+]#[C-])=c1nc(-c2ccccc2)c(=Cc2ccc(N(CC)CC)cc2)s1
InChIInChI=1S/C23H20N4S/c1-5-27(6-2)19-14-12-17(13-15-19)16-20-21(18-10-8-7-9-11-18)26-23(28-20)22(24-3)25-4/h7-16H,5-6H2,1-2H3
InChIKeyKUUCYFAUHAKDMD-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.39
Rot. Bonds5

About 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline

4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline (PubChem CID 76797321) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline
PubChem CID76797321
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Name4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline
SMILES[C-]#[N+]C([N+]#[C-])=c1nc(-c2ccccc2)c(=Cc2ccc(N(CC)CC)cc2)s1
InChIInChI=1S/C23H20N4S/c1-5-27(6-2)19-14-12-17(13-15-19)16-20-21(18-10-8-7-9-11-18)26-23(28-20)22(24-3)25-4/h7-16H,5-6H2,1-2H3
InChIKeyKUUCYFAUHAKDMD-UHFFFAOYSA-N
XLogP4.39
TPSA24.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 27001088
2-[(5E)-5-[(E)-3-[4-(diethylamino)phenyl]-1-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 71476778
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18816455
2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile
CID 43833646
(2Z)-2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
CID 8685233
4-[(Z)-2-chloro-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 8727097
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
2-(diethylamino)-5-[(4-phenylphenyl)methylidene]-1,3-thiazol-4-one
CID 69014599
N-[4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]acetamide
CID 3701856
N,N-diethylaniline
CID 7061
3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 2936930
N,N-diethyl-4-(6-phenylhexa-1,3,5-trienyl)aniline
CID 173357254

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline (CID 76797321) is 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline is [C-]#[N+]C([N+]#[C-])=c1nc(-c2ccccc2)c(=Cc2ccc(N(CC)CC)cc2)s1.
What is the InChIKey of 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline?
The InChIKey is KUUCYFAUHAKDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c1-5-27(6-2)19-14-12-17(13-15-19)16-20-21(18-10-8-7-9-11-18)26-23(28-20)22(24-3)25-4/h7-16H,5-6H2,1-2H3.
What are the key properties of 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline?
4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline has a molecular weight of 384.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diisocyanomethylidene)-4-phenyl-1,3-thiazol-5-ylidene]methyl]-N,N-diethylaniline is sourced from PubChem (CID 76797321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).