(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C44H67N5O2S — CID 90207962

IUPAC(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(CCCC)CCCC)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C44H67N5O2S/c1-11-17-21-35(15-5)29-47(30-36(16-6)22-18-12-2)44-46-41(40-32(8)25-31(7)26-33(40)9)39(52-44)27-37-34(10)38(28-45)43(51)49(42(37)50)48(23-19-13-3)24-20-14-4/h25-27,35-36H,11-24,29-30H2,1-10H3/b37-27-
InChIKeyVPEXEHALGYRFEB-QOSQFQCFSA-N
MW730.12 g/mol
LogP11.38
Rot. Bonds22

About (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 90207962) has the molecular formula C44H67N5O2S and a molecular weight of 730.12 g/mol. Its IUPAC name is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID90207962
Molecular FormulaC44H67N5O2S
Molecular Weight730.12 g/mol
Exact Mass729.50
IUPAC Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(CCCC)CCCC)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C44H67N5O2S/c1-11-17-21-35(15-5)29-47(30-36(16-6)22-18-12-2)44-46-41(40-32(8)25-31(7)26-33(40)9)39(52-44)27-37-34(10)38(28-45)43(51)49(42(37)50)48(23-19-13-3)24-20-14-4/h25-27,35-36H,11-24,29-30H2,1-10H3/b37-27-
InChIKeyVPEXEHALGYRFEB-QOSQFQCFSA-N
XLogP11.38
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.12
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 90207962) is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1nc(-c2c(C)cc(C)cc2C)c(/C=C2\C(=O)N(N(CCCC)CCCC)C(=O)C(C#N)=C2C)s1.
What is the InChIKey of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is VPEXEHALGYRFEB-QOSQFQCFSA-N. The full InChI is InChI=1S/C44H67N5O2S/c1-11-17-21-35(15-5)29-47(30-36(16-6)22-18-12-2)44-46-41(40-32(8)25-31(7)26-33(40)9)39(52-44)27-37-34(10)38(28-45)43(51)49(42(37)50)48(23-19-13-3)24-20-14-4/h25-27,35-36H,11-24,29-30H2,1-10H3/b37-27-.
What are the key properties of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 730.12 g/mol, XLogP of 11.38, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-5-yl]methylidene]-1-(dibutylamino)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 90207962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).