[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate

C20H13BrN4O3S — CID 1294960

IUPAC[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1\C(=Cc2ccc(OC(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC(C)=NN21
InChIInChI=1S/C20H13BrN4O3S/c1-11-24-25-17(22)14(18(26)23-20(25)29-11)9-12-7-8-16(15(21)10-12)28-19(27)13-5-3-2-4-6-13/h2-10,22H,1H3/b14-9?,22-17+
InChIKeyXXVNRGZZYKHBJW-OATKDLJTSA-N
MW469.32 g/mol
LogP4.31
Rot. Bonds3

About [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate

[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (PubChem CID 1294960) has the molecular formula C20H13BrN4O3S and a molecular weight of 469.32 g/mol. Its IUPAC name is [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
PubChem CID1294960
Molecular FormulaC20H13BrN4O3S
Molecular Weight469.32 g/mol
Exact Mass467.99
IUPAC Name[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate
SMILES[H]/N=C1\C(=Cc2ccc(OC(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC(C)=NN21
InChIInChI=1S/C20H13BrN4O3S/c1-11-24-25-17(22)14(18(26)23-20(25)29-11)9-12-7-8-16(15(21)10-12)28-19(27)13-5-3-2-4-6-13/h2-10,22H,1H3/b14-9?,22-17+
InChIKeyXXVNRGZZYKHBJW-OATKDLJTSA-N
XLogP4.31
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.31
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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
[2-bromo-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 46252534
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
[2-chloro-4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-fluorobenzoate
CID 46252527
6-[[3-bromo-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5036955
[4-[(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2895877
[2-chloro-4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 4669491
(6E)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292779
[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 5126299
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2008899
[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 56727233
[4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2912504

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate (CID 1294960) is [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is [H]/N=C1\C(=Cc2ccc(OC(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC(C)=NN21.
What is the InChIKey of [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
The InChIKey is XXVNRGZZYKHBJW-OATKDLJTSA-N. The full InChI is InChI=1S/C20H13BrN4O3S/c1-11-24-25-17(22)14(18(26)23-20(25)29-11)9-12-7-8-16(15(21)10-12)28-19(27)13-5-3-2-4-6-13/h2-10,22H,1H3/b14-9?,22-17+.
What are the key properties of [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate?
[2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate has a molecular weight of 469.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(5-imino-2-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 1294960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).