(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C17H12FN5OS2 — CID 46253159

IUPAC(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C17H12FN5OS2/c1-25-17-21-26-16-20-15(24)11(14(19)23(16)17)9-10-5-4-8-22(10)13-7-3-2-6-12(13)18/h2-9,19H,1H3/b11-9-,19-14-
InChIKeyQDRSPSBEIIOEQR-FVDMYRIMSA-N
MW385.45 g/mol
LogP3.56
Rot. Bonds2

About (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46253159) has the molecular formula C17H12FN5OS2 and a molecular weight of 385.45 g/mol. Its IUPAC name is (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46253159
Molecular FormulaC17H12FN5OS2
Molecular Weight385.45 g/mol
Exact Mass385.05
IUPAC Name(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SC)N2/1
InChIInChI=1S/C17H12FN5OS2/c1-25-17-21-26-16-20-15(24)11(14(19)23(16)17)9-10-5-4-8-22(10)13-7-3-2-6-12(13)18/h2-9,19H,1H3/b11-9-,19-14-
InChIKeyQDRSPSBEIIOEQR-FVDMYRIMSA-N
XLogP3.56
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.56
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-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253172
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253167
5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 5203282
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505238
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505239
(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
(6E)-6-[[1-(2-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253179
3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
(6Z)-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6074733
(6Z)-6-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 12004618
(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
(6E)-6-[[1-(2,6-dimethylphenyl)pyrrol-2-yl]methylidene]-2-(4-fluorophenyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253097

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 46253159) is (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SC)N2/1.
What is the InChIKey of (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is QDRSPSBEIIOEQR-FVDMYRIMSA-N. The full InChI is InChI=1S/C17H12FN5OS2/c1-25-17-21-26-16-20-15(24)11(14(19)23(16)17)9-10-5-4-8-22(10)13-7-3-2-6-12(13)18/h2-9,19H,1H3/b11-9-,19-14-.
What are the key properties of (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 385.45 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46253159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).