[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate

C33H34N4O2S — CID 10864571

IUPAC[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc(=C(C#N)C#N)s/c2=C\C=C\c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C33H34N4O2S/c1-5-7-20-37(21-8-6-2)28-16-12-25(13-17-28)10-9-11-30-31(36-32(40-30)27(22-34)23-35)26-14-18-29(19-15-26)39-33(38)24(3)4/h9-19H,3,5-8,20-21H2,1-2,4H3/b10-9+,30-11-
InChIKeyITHDFLUWHCWSLW-BQVJOHQZSA-N
MW550.73 g/mol
LogP6.39
Rot. Bonds12

About [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate

[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 10864571) has the molecular formula C33H34N4O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate
PubChem CID10864571
Molecular FormulaC33H34N4O2S
Molecular Weight550.73 g/mol
Exact Mass550.24
IUPAC Name[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2nc(=C(C#N)C#N)s/c2=C\C=C\c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C33H34N4O2S/c1-5-7-20-37(21-8-6-2)28-16-12-25(13-17-28)10-9-11-30-31(36-32(40-30)27(22-34)23-35)26-14-18-29(19-15-26)39-33(38)24(3)4/h9-19H,3,5-8,20-21H2,1-2,4H3/b10-9+,30-11-
InChIKeyITHDFLUWHCWSLW-BQVJOHQZSA-N
XLogP6.39
TPSA90.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-4-[4-(3-chloro-2-hydroxypropoxy)phenyl]-5-[[4-(dibutylamino)phenyl]methylidene]-1,3-thiazol-2-ylidene]propanedinitrile
CID 43833646
[5-(dibutylamino)-2-[2-(5-formylthiophen-2-yl)ethenyl]phenyl] 2-methylprop-2-enoate
CID 123828799
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
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
2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 27001088
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 123740075
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185
[4-[N-(4-formyloxyphenyl)-4-[4-(N-heptan-2-ylanilino)phenyl]anilino]phenyl] 2-methylprop-2-enoate
CID 87074341
ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
CID 139033679
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075

Frequently Asked Questions

What is the IUPAC name of [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate (CID 10864571) is [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2nc(=C(C#N)C#N)s/c2=C\C=C\c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is ITHDFLUWHCWSLW-BQVJOHQZSA-N. The full InChI is InChI=1S/C33H34N4O2S/c1-5-7-20-37(21-8-6-2)28-16-12-25(13-17-28)10-9-11-30-31(36-32(40-30)27(22-34)23-35)26-14-18-29(19-15-26)39-33(38)24(3)4/h9-19H,3,5-8,20-21H2,1-2,4H3/b10-9+,30-11-.
What are the key properties of [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate?
[4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 550.73 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5Z)-5-[(E)-3-[4-(dibutylamino)phenyl]prop-2-enylidene]-2-(dicyanomethylidene)-1,3-thiazol-4-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 10864571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).