3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C23H14Cl2N4O2S2 — CID 3824337

IUPAC3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SN=C(SCc3ccccc3)N21
InChIInChI=1S/C23H14Cl2N4O2S2/c24-17-8-6-14(10-18(17)25)19-9-7-15(31-19)11-16-20(26)29-22(27-21(16)30)33-28-23(29)32-12-13-4-2-1-3-5-13/h1-11,26H,12H2/b16-11?,26-20+
InChIKeyZFAJHODSPPJCCI-LYZRZONPSA-N
MW513.43 g/mol
LogP6.76
Rot. Bonds4

About 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 3824337) has the molecular formula C23H14Cl2N4O2S2 and a molecular weight of 513.43 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID3824337
Molecular FormulaC23H14Cl2N4O2S2
Molecular Weight513.43 g/mol
Exact Mass511.99
IUPAC Name3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SN=C(SCc3ccccc3)N21
InChIInChI=1S/C23H14Cl2N4O2S2/c24-17-8-6-14(10-18(17)25)19-9-7-15(31-19)11-16-20(26)29-22(27-21(16)30)33-28-23(29)32-12-13-4-2-1-3-5-13/h1-11,26H,12H2/b16-11?,26-20+
InChIKeyZFAJHODSPPJCCI-LYZRZONPSA-N
XLogP6.76
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-benzylsulfonyl-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252308
3-[5-[(Z)-(5-imino-7-oxo-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 45106053
(6Z)-3-benzylsulfonyl-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46252309
3-benzylsulfanyl-6-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3829578
(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
(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6060983
3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4196718
3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4889736
(6Z)-3-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6067805
(6Z)-6-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349764
3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
ethyl 3-[5-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 46252063

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 3824337) is 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N=C2SN=C(SCc3ccccc3)N21.
What is the InChIKey of 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is ZFAJHODSPPJCCI-LYZRZONPSA-N. The full InChI is InChI=1S/C23H14Cl2N4O2S2/c24-17-8-6-14(10-18(17)25)19-9-7-15(31-19)11-16-20(26)29-22(27-21(16)30)33-28-23(29)32-12-13-4-2-1-3-5-13/h1-11,26H,12H2/b16-11?,26-20+.
What are the key properties of 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 513.43 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 3824337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).