2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione

C50H69N3O4S — CID 123210976

About 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione

2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione (PubChem CID 123210976) has the molecular formula C50H69N3O4S and a molecular weight of 808.19 g/mol. Its IUPAC name is 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione
• PubChem CID: 123210976
• Molecular Formula: C50H69N3O4S
• Molecular Weight: 808.19 g/mol
• Exact Mass: 807.50
• IUPAC Name: 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione
• SMILES: C=c1c(C)c(O)n(C(C(C)=O)C(=O)c2ccccc2)c(=O)/c1=C\c1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1-c1c(C(C)C)cc(C)cc1C(C)C
• InChI: InChI=1S/C50H69N3O4S/c1-13-17-22-37(15-3)29-52(30-38(16-4)23-18-14-2)50-51-45(44-40(31(5)6)26-33(9)27-41(44)32(7)8)43(58-50)28-42-34(10)35(11)48(56)53(49(42)57)46(36(12)54)47(55)39-24-20-19-21-25-39/h19-21,24-28,31-32,37-38,46,56H,10,13-18,22-23,29-30H2,1-9,11-12H3/b42-28-
• InChIKey: ZLKIOCIMUDATBU-RKMIRMFUSA-N
• XLogP: 11.03
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.19
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione?

The IUPAC name of 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione (CID 123210976) is 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione.

What is the SMILES notation for 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione?

The canonical SMILES for 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione is C=c1c(C)c(O)n(C(C(C)=O)C(=O)c2ccccc2)c(=O)/c1=C\c1sc(N(CC(CC)CCCC)CC(CC)CCCC)nc1-c1c(C(C)C)cc(C)cc1C(C)C.

What is the InChIKey of 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione?

The InChIKey is ZLKIOCIMUDATBU-RKMIRMFUSA-N. The full InChI is InChI=1S/C50H69N3O4S/c1-13-17-22-37(15-3)29-52(30-38(16-4)23-18-14-2)50-51-45(44-40(31(5)6)26-33(9)27-41(44)32(7)8)43(58-50)28-42-34(10)35(11)48(56)53(49(42)57)46(36(12)54)47(55)39-24-20-19-21-25-39/h19-21,24-28,31-32,37-38,46,56H,10,13-18,22-23,29-30H2,1-9,11-12H3/b42-28-.

What are the key properties of 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione?

2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione has a molecular weight of 808.19 g/mol, XLogP of 11.03, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[2-[bis(2-ethylhexyl)amino]-4-[4-methyl-2,6-di(propan-2-yl)phenyl]-1,3-thiazol-5-yl]methylidene]-2-hydroxy-3-methyl-4-methylidene-6-oxo-1-pyridinyl]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 123210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).