4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one

C66H50N5O14PS5 — CID 158660532

IUPAC4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.O=C1CC(=S)S/C1=C\c1ccc(-c2cccc(P)c2)o1.O=C1CC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.[H]/N=C1\CC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C21H20N2O4.C15H10N2O4S.C15H9NO4S2.C15H11O2PS2/c1-21(2,3)14-8-10-19(24)17(12-14)22-13-15-9-11-20(27-15)16-6-4-5-7-18(16)23(25)26;16-15-8-12(18)14(22-15)7-9-5-6-13(21-9)10-3-1-2-4-11(10)17(19)20;17-12-8-15(21)22-14(12)7-9-5-6-13(20-9)10-3-1-2-4-11(10)16(18)19;16-12-8-15(19)20-14(12)7-10-4-5-13(17-10)9-2-1-3-11(18)6-9/h4-13,24H,1-3H3;1-7,16H,8H2;1-7H,8H2;1-7H,8,18H2/b22-13+;14-7-,16-15+;2*14-7-
InChIKeyPVDFWANEZMRRGD-UKQLHPHQSA-N
MW1328.46 g/mol
LogP17.54
Rot. Bonds12

About 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one

4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one (PubChem CID 158660532) has the molecular formula C66H50N5O14PS5 and a molecular weight of 1328.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one
PubChem CID158660532
Molecular FormulaC66H50N5O14PS5
Molecular Weight1328.46 g/mol
Exact Mass1327.17
IUPAC Name4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.O=C1CC(=S)S/C1=C\c1ccc(-c2cccc(P)c2)o1.O=C1CC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.[H]/N=C1\CC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1
InChIInChI=1S/C21H20N2O4.C15H10N2O4S.C15H9NO4S2.C15H11O2PS2/c1-21(2,3)14-8-10-19(24)17(12-14)22-13-15-9-11-20(27-15)16-6-4-5-7-18(16)23(25)26;16-15-8-12(18)14(22-15)7-9-5-6-13(21-9)10-3-1-2-4-11(10)17(19)20;17-12-8-15(21)22-14(12)7-9-5-6-13(20-9)10-3-1-2-4-11(10)16(18)19;16-12-8-15(19)20-14(12)7-10-4-5-13(17-10)9-2-1-3-11(18)6-9/h4-13,24H,1-3H3;1-7,16H,8H2;1-7H,8H2;1-7H,8,18H2/b22-13+;14-7-,16-15+;2*14-7-
InChIKeyPVDFWANEZMRRGD-UKQLHPHQSA-N
XLogP17.54
TPSA289.63 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.46
LogP ≤ 517.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one with MolForge

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Related Compounds

(2Z)-5-imino-2-[(5-phenylfuran-2-yl)methylidene]thiolan-3-one
CID 140618878
2-imino-3-methyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 76536956
(5Z)-3-ethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145944
(5E)-2-naphthalen-1-ylimino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844526
(5Z)-3-(4-methylpiperazin-1-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531349
(5Z)-3-(3-hydroxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6200697
(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135834289
4-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 171981355
(5Z)-3-(4-nitrophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6070311
2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6131479
2-(4-methylphenyl)imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487186
4-methyl-2-[(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 6136445

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The IUPAC name of 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one (CID 158660532) is 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one.
What is the SMILES notation for 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The canonical SMILES for 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one is CC(C)(C)c1ccc(O)c(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.O=C1CC(=S)S/C1=C\c1ccc(-c2cccc(P)c2)o1.O=C1CC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.[H]/N=C1\CC(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S1.
What is the InChIKey of 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one?
The InChIKey is PVDFWANEZMRRGD-UKQLHPHQSA-N. The full InChI is InChI=1S/C21H20N2O4.C15H10N2O4S.C15H9NO4S2.C15H11O2PS2/c1-21(2,3)14-8-10-19(24)17(12-14)22-13-15-9-11-20(27-15)16-6-4-5-7-18(16)23(25)26;16-15-8-12(18)14(22-15)7-9-5-6-13(21-9)10-3-1-2-4-11(10)17(19)20;17-12-8-15(21)22-14(12)7-9-5-6-13(20-9)10-3-1-2-4-11(10)16(18)19;16-12-8-15(19)20-14(12)7-10-4-5-13(17-10)9-2-1-3-11(18)6-9/h4-13,24H,1-3H3;1-7,16H,8H2;1-7H,8H2;1-7H,8,18H2/b22-13+;14-7-,16-15+;2*14-7-.
What are the key properties of 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one?
4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one has a molecular weight of 1328.46 g/mol, XLogP of 17.54, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]phenol;(2Z)-5-imino-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one;(2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one;(2Z)-2-[[5-(3-phosphanylphenyl)furan-2-yl]methylidene]-5-sulfanylidenethiolan-3-one is sourced from PubChem (CID 158660532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).