(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C21H18N4O4S2 — CID 56726916

IUPAC(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
InChIInChI=1S/C21H18N4O4S2/c1-13(15-6-4-3-5-7-15)29-16-10-8-14(9-11-16)12-17-18(22)25-20(23-19(17)26)30-21(24-25)31(2,27)28/h3-13,22H,1-2H3/b17-12-,22-18-
InChIKeyAZBWZGUDPMXZSO-RAHLPMSYSA-N
MW454.53 g/mol
LogP3.45
Rot. Bonds4

About (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56726916) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID56726916
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC Name(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
InChIInChI=1S/C21H18N4O4S2/c1-13(15-6-4-3-5-7-15)29-16-10-8-14(9-11-16)12-17-18(22)25-20(23-19(17)26)30-21(24-25)31(2,27)28/h3-13,22H,1-2H3/b17-12-,22-18-
InChIKeyAZBWZGUDPMXZSO-RAHLPMSYSA-N
XLogP3.45
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.45
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

(6E)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252338
(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6374342
(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252443
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252329
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
CID 56727312
(6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252322
[4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
CID 35209941
(6E)-5-imino-2-(2-methylpropylsulfonyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252807
[2-bromo-4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
CID 56726960
(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)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726851

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56726916) is (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.
What is the InChIKey of (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AZBWZGUDPMXZSO-RAHLPMSYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-13(15-6-4-3-5-7-15)29-16-10-8-14(9-11-16)12-17-18(22)25-20(23-19(17)26)30-21(24-25)31(2,27)28/h3-13,22H,1-2H3/b17-12-,22-18-.
What are the key properties of (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 454.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56726916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).