(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H19N5O5S — CID 46254996

IUPAC(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccc(OCC)cc3[N+](=O)[O-])o2)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1
InChIInChI=1S/C25H19N5O5S/c1-2-34-16-8-10-18(20(14-16)30(32)33)21-11-9-17(35-21)13-19-23(26)29-25(27-24(19)31)36-22(28-29)12-15-6-4-3-5-7-15/h3-11,13-14,26H,2,12H2,1H3/b19-13+,26-23-
InChIKeyIMINSUJMBFVWID-BFOGMUFUSA-N
MW501.52 g/mol
LogP5.12
Rot. Bonds7

About (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46254996) has the molecular formula C25H19N5O5S and a molecular weight of 501.52 g/mol. Its IUPAC name is (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46254996
Molecular FormulaC25H19N5O5S
Molecular Weight501.52 g/mol
Exact Mass501.11
IUPAC Name(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(-c3ccc(OCC)cc3[N+](=O)[O-])o2)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1
InChIInChI=1S/C25H19N5O5S/c1-2-34-16-8-10-18(20(14-16)30(32)33)21-11-9-17(35-21)13-19-23(26)29-25(27-24(19)31)36-22(28-29)12-15-6-4-3-5-7-15/h3-11,13-14,26H,2,12H2,1H3/b19-13+,26-23-
InChIKeyIMINSUJMBFVWID-BFOGMUFUSA-N
XLogP5.12
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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'}

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Related Compounds

(6Z)-6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6534000
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2890108
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892743
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
2-butyl-5-imino-6-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2903073
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254900
2-[(3,4-dimethoxyphenyl)methyl]-6-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3436056
(6Z)-5-imino-6-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349755
4-[5-[[5-imino-2-[(3-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 4018072
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
(6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6253917
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260007

Frequently Asked Questions

What is the IUPAC name of (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46254996) is (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3ccc(OCC)cc3[N+](=O)[O-])o2)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1.
What is the InChIKey of (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is IMINSUJMBFVWID-BFOGMUFUSA-N. The full InChI is InChI=1S/C25H19N5O5S/c1-2-34-16-8-10-18(20(14-16)30(32)33)21-11-9-17(35-21)13-19-23(26)29-25(27-24(19)31)36-22(28-29)12-15-6-4-3-5-7-15/h3-11,13-14,26H,2,12H2,1H3/b19-13+,26-23-.
What are the key properties of (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 501.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46254996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).