[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate

C23H13ClN4O4S — CID 2181149

IUPAC[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)/C(=O)N=C2SC(c3ccco3)=NN2/1
InChIInChI=1S/C23H13ClN4O4S/c24-17-5-2-1-4-15(17)22(30)32-14-9-7-13(8-10-14)12-16-19(25)28-23(26-20(16)29)33-21(27-28)18-6-3-11-31-18/h1-12,25H/b16-12+,25-19-
InChIKeyXGGQEEHDQVQJOQ-DHFYGYITSA-N
MW476.90 g/mol
LogP4.82
Rot. Bonds4

About [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate

[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 2181149) has the molecular formula C23H13ClN4O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID2181149
Molecular FormulaC23H13ClN4O4S
Molecular Weight476.90 g/mol
Exact Mass476.03
IUPAC Name[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate
SMILES[H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)/C(=O)N=C2SC(c3ccco3)=NN2/1
InChIInChI=1S/C23H13ClN4O4S/c24-17-5-2-1-4-15(17)22(30)32-14-9-7-13(8-10-14)12-16-19(25)28-23(26-20(16)29)33-21(27-28)18-6-3-11-31-18/h1-12,25H/b16-12+,25-19-
InChIKeyXGGQEEHDQVQJOQ-DHFYGYITSA-N
XLogP4.82
TPSA108.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(dimethylamino)phenyl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3773463
6-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725016
(6E)-6-[[1-(3,5-dichlorophenyl)pyrrol-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46253082
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278005
[4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] furan-2-carboxylate
CID 6072837
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024905
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2300437
[4-[(Z)-(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 2-fluorobenzoate
CID 1295913
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007087
(6E)-6-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2043936
6-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-2-(furan-2-yl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4887665
[3-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2182802

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 2181149) is [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate is [H]/N=C1C(=C\c2ccc(OC(=O)c3ccccc3Cl)cc2)/C(=O)N=C2SC(c3ccco3)=NN2/1.
What is the InChIKey of [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is XGGQEEHDQVQJOQ-DHFYGYITSA-N. The full InChI is InChI=1S/C23H13ClN4O4S/c24-17-5-2-1-4-15(17)22(30)32-14-9-7-13(8-10-14)12-16-19(25)28-23(26-20(16)29)33-21(27-28)18-6-3-11-31-18/h1-12,25H/b16-12+,25-19-.
What are the key properties of [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 476.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(furan-2-yl)-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 2181149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).