6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C20H11ClN4O2S3 — CID 3834073

IUPAC6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3cccs3)=NN21
InChIInChI=1S/C20H11ClN4O2S3/c21-11-3-6-13(7-4-11)29-16-8-5-12(27-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-28-15/h1-10,22H/b14-10?,22-17+
InChIKeyZCQIWZKBZSZRDX-IGIXWZLGSA-N
MW470.99 g/mol
LogP5.81
Rot. Bonds4

About 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3834073) has the molecular formula C20H11ClN4O2S3 and a molecular weight of 470.99 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3834073
Molecular FormulaC20H11ClN4O2S3
Molecular Weight470.99 g/mol
Exact Mass469.97
IUPAC Name6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3cccs3)=NN21
InChIInChI=1S/C20H11ClN4O2S3/c21-11-3-6-13(7-4-11)29-16-8-5-12(27-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-28-15/h1-10,22H/b14-10?,22-17+
InChIKeyZCQIWZKBZSZRDX-IGIXWZLGSA-N
XLogP5.81
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.99
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292531
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518902
(6Z)-5-imino-2-thiophen-2-yl-6-(thiophen-2-ylmethylidene)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2177608
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505225
5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2928008
5-imino-2-methyl-6-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3380605
(6Z)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2040793
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1337161
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254879
5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3810226

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3834073) is 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N=C2SC(c3cccs3)=NN21.
What is the InChIKey of 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is ZCQIWZKBZSZRDX-IGIXWZLGSA-N. The full InChI is InChI=1S/C20H11ClN4O2S3/c21-11-3-6-13(7-4-11)29-16-8-5-12(27-16)10-14-17(22)25-20(23-18(14)26)30-19(24-25)15-2-1-9-28-15/h1-10,22H/b14-10?,22-17+.
What are the key properties of 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 470.99 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3834073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).