(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

C20H17N5O5S — CID 5349755

IUPAC(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
SMILES[H]/N=C1C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C20H17N5O5S/c1-10(2)19-23-24-17(21)14(18(26)22-20(24)31-19)9-12-5-7-15(30-12)13-6-4-11(25(27)28)8-16(13)29-3/h4-10,21H,1-3H3/b14-9-,21-17-
InChIKeyANPFGPQMFDZZEU-MHQLMORGSA-N
MW439.45 g/mol
LogP4.14
Rot. Bonds5

About (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

(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 (PubChem CID 5349755) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5349755
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name(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
SMILES[H]/N=C1C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)/C(=O)N=C2SC(C(C)C)=NN2/1
InChIInChI=1S/C20H17N5O5S/c1-10(2)19-23-24-17(21)14(18(26)22-20(24)31-19)9-12-5-7-15(30-12)13-6-4-11(25(27)28)8-16(13)29-3/h4-10,21H,1-3H3/b14-9-,21-17-
InChIKeyANPFGPQMFDZZEU-MHQLMORGSA-N
XLogP4.14
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)/C(=O)N=C2SC(C(C)C)=NN2/1.
What is the InChIKey of (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?
The InChIKey is ANPFGPQMFDZZEU-MHQLMORGSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-10(2)19-23-24-17(21)14(18(26)22-20(24)31-19)9-12-5-7-15(30-12)13-6-4-11(25(27)28)8-16(13)29-3/h4-10,21H,1-3H3/b14-9-,21-17-.
What are the key properties of (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?
(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 has a molecular weight of 439.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).