(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H16N4O4S3 — CID 46257347

IUPAC(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccccc3)o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-22-23-16(20)14(17(24)21-18(23)29-19)10-13-8-9-15(27-13)28-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3/b14-10+,20-16-
InChIKeyDVHHFIWKBACISW-UCLQGUDWSA-N
MW460.56 g/mol
LogP3.58
Rot. Bonds5

About (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46257347) has the molecular formula C19H16N4O4S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46257347
Molecular FormulaC19H16N4O4S3
Molecular Weight460.56 g/mol
Exact Mass460.03
IUPAC Name(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(SCc3ccccc3)o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
InChIInChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-22-23-16(20)14(17(24)21-18(23)29-19)10-13-8-9-15(27-13)28-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3/b14-10+,20-16-
InChIKeyDVHHFIWKBACISW-UCLQGUDWSA-N
XLogP3.58
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.58
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'}

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Related Compounds

(6E)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252634
(6E)-2-ethylsulfonyl-5-imino-6-[(5-nitrofuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252707
(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
(6E)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46255004
(6E)-6-[(5-bromofuran-2-yl)methylidene]-5-imino-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 41121318
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252645
(6Z)-2-ethylsulfonyl-5-imino-6-[[4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727263
(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
(6E)-6-[[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252781
(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252612
(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252807
4-[5-[(E)-[5-imino-7-oxo-2-[(1R)-1-phenylpropyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid
CID 41222179

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46257347) is (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(SCc3ccccc3)o2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.
What is the InChIKey of (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DVHHFIWKBACISW-UCLQGUDWSA-N. The full InChI is InChI=1S/C19H16N4O4S3/c1-2-30(25,26)19-22-23-16(20)14(17(24)21-18(23)29-19)10-13-8-9-15(27-13)28-11-12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3/b14-10+,20-16-.
What are the key properties of (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 460.56 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(5-benzylsulfanylfuran-2-yl)methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46257347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).