[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate

C22H26N4O5S2 — CID 6109781

IUPAC[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
SMILES[H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)c(OC)c2)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1
InChIInChI=1S/C22H26N4O5S2/c1-30-18-13-15(8-10-17(18)31-33(2,28)29)12-16-20(23)26-22(24-21(16)27)32-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12-,23-20-
InChIKeyXXGCRKNTAJHSOX-MVZWBTKSSA-N
MW490.61 g/mol
LogP4.01
Rot. Bonds7

About [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate

[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 6109781) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID6109781
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
SMILES[H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)c(OC)c2)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1
InChIInChI=1S/C22H26N4O5S2/c1-30-18-13-15(8-10-17(18)31-33(2,28)29)12-16-20(23)26-22(24-21(16)27)32-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12-,23-20-
InChIKeyXXGCRKNTAJHSOX-MVZWBTKSSA-N
XLogP4.01
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.01
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclohexylethyl)-6-[(3,4-dimethoxyphenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3692096
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057758
[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2939455
(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6279484
(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
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92968727
6-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5178394
[4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 56726939
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
(6Z)-2-butyl-6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6055582
(6Z)-6-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46498780
(6Z)-2-cyclohexyl-6-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6053991

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate (CID 6109781) is [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate is [H]/N=C1C(=C/c2ccc(OS(C)(=O)=O)c(OC)c2)/C(=O)N=C2SC(CCC3CCCCC3)=NN2/1.
What is the InChIKey of [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is XXGCRKNTAJHSOX-MVZWBTKSSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-30-18-13-15(8-10-17(18)31-33(2,28)29)12-16-20(23)26-22(24-21(16)27)32-19(25-26)11-9-14-6-4-3-5-7-14/h8,10,12-14,23H,3-7,9,11H2,1-2H3/b16-12-,23-20-.
What are the key properties of [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate?
[4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 490.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(2-cyclohexylethyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 6109781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).