buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene

C34H38F3N5OS2 — CID 142264405

IUPACbuta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene
SMILESC=CC=C.CC=C(C)C.CCNc1ccc(C#N)cc1/N=C1/S/C(=C2\SC=C(c3ccccc3C(F)(F)F)N2C)C(=O)N1CC
InChIInChI=1S/C25H22F3N5OS2.C5H10.C4H6/c1-4-30-18-11-10-15(13-29)12-19(18)31-24-33(5-2)22(34)21(36-24)23-32(3)20(14-35-23)16-8-6-7-9-17(16)25(26,27)28;1-4-5(2)3;1-3-4-2/h6-12,14,30H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2/b23-21-,31-24+;;
InChIKeyWRQIEQASPCPXNR-REMZZWSSSA-N
MW653.84 g/mol
LogP9.77
Rot. Bonds6

About buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene

buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene (PubChem CID 142264405) has the molecular formula C34H38F3N5OS2 and a molecular weight of 653.84 g/mol. Its IUPAC name is buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene.

Molecular Properties

Compound Namebuta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene
PubChem CID142264405
Molecular FormulaC34H38F3N5OS2
Molecular Weight653.84 g/mol
Exact Mass653.25
IUPAC Namebuta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene
SMILESC=CC=C.CC=C(C)C.CCNc1ccc(C#N)cc1/N=C1/S/C(=C2\SC=C(c3ccccc3C(F)(F)F)N2C)C(=O)N1CC
InChIInChI=1S/C25H22F3N5OS2.C5H10.C4H6/c1-4-30-18-11-10-15(13-29)12-19(18)31-24-33(5-2)22(34)21(36-24)23-32(3)20(14-35-23)16-8-6-7-9-17(16)25(26,27)28;1-4-5(2)3;1-3-4-2/h6-12,14,30H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2/b23-21-,31-24+;;
InChIKeyWRQIEQASPCPXNR-REMZZWSSSA-N
XLogP9.77
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene?
The IUPAC name of buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene (CID 142264405) is buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene.
What is the SMILES notation for buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene?
The canonical SMILES for buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene is C=CC=C.CC=C(C)C.CCNc1ccc(C#N)cc1/N=C1/S/C(=C2\SC=C(c3ccccc3C(F)(F)F)N2C)C(=O)N1CC.
What is the InChIKey of buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene?
The InChIKey is WRQIEQASPCPXNR-REMZZWSSSA-N. The full InChI is InChI=1S/C25H22F3N5OS2.C5H10.C4H6/c1-4-30-18-11-10-15(13-29)12-19(18)31-24-33(5-2)22(34)21(36-24)23-32(3)20(14-35-23)16-8-6-7-9-17(16)25(26,27)28;1-4-5(2)3;1-3-4-2/h6-12,14,30H,4-5H2,1-3H3;4H,1-3H3;3-4H,1-2H2/b23-21-,31-24+;;.
What are the key properties of buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene?
buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene has a molecular weight of 653.84 g/mol, XLogP of 9.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;4-(ethylamino)-3-[[(5Z)-3-ethyl-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzonitrile;2-methylbut-2-ene is sourced from PubChem (CID 142264405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).