(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile

C37H52N4O2S — CID 134393823

IUPAC(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(c3ccccc3)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C37H52N4O2S/c1-9-13-18-27(11-3)24-40(25-28(12-4)19-14-10-2)36-39-33(37(6,7)8)32(44-36)22-30-26(5)31(23-38)35(43)41(34(30)42)29-20-16-15-17-21-29/h15-17,20-22,27-28H,9-14,18-19,24-25H2,1-8H3/b30-22-
InChIKeyBJDNDWNOBGBLMN-SWKFRHMKSA-N
MW616.92 g/mol
LogP9.48
Rot. Bonds15

About (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile

(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile (PubChem CID 134393823) has the molecular formula C37H52N4O2S and a molecular weight of 616.92 g/mol. Its IUPAC name is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
PubChem CID134393823
Molecular FormulaC37H52N4O2S
Molecular Weight616.92 g/mol
Exact Mass616.38
IUPAC Name(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(c3ccccc3)C(=O)C(C#N)=C2C)s1
InChIInChI=1S/C37H52N4O2S/c1-9-13-18-27(11-3)24-40(25-28(12-4)19-14-10-2)36-39-33(37(6,7)8)32(44-36)22-30-26(5)31(23-38)35(43)41(34(30)42)29-20-16-15-17-21-29/h15-17,20-22,27-28H,9-14,18-19,24-25H2,1-8H3/b30-22-
InChIKeyBJDNDWNOBGBLMN-SWKFRHMKSA-N
XLogP9.48
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.92
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile (CID 134393823) is (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1nc(C(C)(C)C)c(/C=C2\C(=O)N(c3ccccc3)C(=O)C(C#N)=C2C)s1.
What is the InChIKey of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile?
The InChIKey is BJDNDWNOBGBLMN-SWKFRHMKSA-N. The full InChI is InChI=1S/C37H52N4O2S/c1-9-13-18-27(11-3)24-40(25-28(12-4)19-14-10-2)36-39-33(37(6,7)8)32(44-36)22-30-26(5)31(23-38)35(43)41(34(30)42)29-20-16-15-17-21-29/h15-17,20-22,27-28H,9-14,18-19,24-25H2,1-8H3/b30-22-.
What are the key properties of (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile?
(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile has a molecular weight of 616.92 g/mol, XLogP of 9.48, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-tert-butyl-1,3-thiazol-5-yl]methylidene]-4-methyl-2,6-dioxo-1-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 134393823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).