methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

C22H20N4O4S — CID 46499025

IUPACmethyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)/C(=O)N=C2SC(CC(C)C)=NN2/1
InChIInChI=1S/C22H20N4O4S/c1-12(2)10-18-25-26-19(23)16(20(27)24-22(26)31-18)11-13-8-9-17(30-13)14-6-4-5-7-15(14)21(28)29-3/h4-9,11-12,23H,10H2,1-3H3/b16-11-,23-19-
InChIKeyDDHWCUMSZNCEME-QUCAZCOOSA-N
MW436.49 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate

methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 46499025) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
PubChem CID46499025
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
SMILES[H]/N=C1C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)/C(=O)N=C2SC(CC(C)C)=NN2/1
InChIInChI=1S/C22H20N4O4S/c1-12(2)10-18-25-26-19(23)16(20(27)24-22(26)31-18)11-13-8-9-17(30-13)14-6-4-5-7-15(14)21(28)29-3/h4-9,11-12,23H,10H2,1-3H3/b16-11-,23-19-
InChIKeyDDHWCUMSZNCEME-QUCAZCOOSA-N
XLogP4.40
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.40
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

methyl 2-[5-[[5-imino-2-[(2-methylphenoxy)methyl]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3822806
methyl 2-[5-[(Z)-[5-imino-7-oxo-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 46498772
methyl 4-[5-[(5-imino-7-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 989461
4-[5-[(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoic acid
CID 1214196
ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 2184001
(6E)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-ethylsulfonyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252634
ethyl 4-[5-[[2-(2-chlorophenyl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 3420592
(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5453813
6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007237
6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2929335
(6E)-2-benzyl-6-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254996
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate (CID 46499025) is methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is [H]/N=C1C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)/C(=O)N=C2SC(CC(C)C)=NN2/1.
What is the InChIKey of methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DDHWCUMSZNCEME-QUCAZCOOSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-12(2)10-18-25-26-19(23)16(20(27)24-22(26)31-18)11-13-8-9-17(30-13)14-6-4-5-7-15(14)21(28)29-3/h4-9,11-12,23H,10H2,1-3H3/b16-11-,23-19-.
What are the key properties of methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate?
methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 436.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(Z)-[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 46499025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).