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

C18H14FN5OS2 — CID 46253172

IUPAC(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C18H14FN5OS2/c1-2-26-18-22-27-17-21-16(25)12(15(20)24(17)18)10-11-6-5-9-23(11)14-8-4-3-7-13(14)19/h3-10,20H,2H2,1H3/b12-10-,20-15-
InChIKeyIIRSZPNEWMOSBA-KZGRBOSTSA-N
MW399.48 g/mol
LogP3.95
Rot. Bonds3

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

(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 46253172) has the molecular formula C18H14FN5OS2 and a molecular weight of 399.48 g/mol. Its IUPAC name is (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID46253172
Molecular FormulaC18H14FN5OS2
Molecular Weight399.48 g/mol
Exact Mass399.06
IUPAC Name(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SCC)N2/1
InChIInChI=1S/C18H14FN5OS2/c1-2-26-18-22-27-17-21-16(25)12(15(20)24(17)18)10-11-6-5-9-23(11)14-8-4-3-7-13(14)19/h3-10,20H,2H2,1H3/b12-10-,20-15-
InChIKeyIIRSZPNEWMOSBA-KZGRBOSTSA-N
XLogP3.95
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.95
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)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253159
(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
3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4196718
(6Z)-3-ethylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505301
(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251520
3-benzylsulfanyl-6-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4008263
(6Z)-3-ethylsulfanyl-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505313
(6Z)-3-ethylsulfanyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505281
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316
(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-chlorophenyl)pyrrol-2-yl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253179

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccn2-c2ccccc2F)/C(=O)N=C2SN=C(SCC)N2/1.
What is the InChIKey of (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is IIRSZPNEWMOSBA-KZGRBOSTSA-N. The full InChI is InChI=1S/C18H14FN5OS2/c1-2-26-18-22-27-17-21-16(25)12(15(20)24(17)18)10-11-6-5-9-23(11)14-8-4-3-7-13(14)19/h3-10,20H,2H2,1H3/b12-10-,20-15-.
What are the key properties of (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 399.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 46253172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).