[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate

C25H23N3O6S — CID 6051739

IUPAC[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OCC)c2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C25H23N3O6S/c1-5-33-21-11-15(10-17-22(26)28-13-14(2)35-25(28)27-23(17)29)6-8-19(21)34-24(30)16-7-9-18(31-3)20(12-16)32-4/h6-13,26H,5H2,1-4H3/b17-10-,26-22-
InChIKeyNKRIBNDUWPVWDG-KPMZSYOQSA-N
MW493.54 g/mol
LogP4.49
Rot. Bonds7

About [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate

[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6051739) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6051739
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
SMILES[H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OCC)c2)/C(=O)N=C2SC(C)=CN2/1
InChIInChI=1S/C25H23N3O6S/c1-5-33-21-11-15(10-17-22(26)28-13-14(2)35-25(28)27-23(17)29)6-8-19(21)34-24(30)16-7-9-18(31-3)20(12-16)32-4/h6-13,26H,5H2,1-4H3/b17-10-,26-22-
InChIKeyNKRIBNDUWPVWDG-KPMZSYOQSA-N
XLogP4.49
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.49
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] 3,4-dimethoxybenzoate
CID 4011581
[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
[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
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
[2-ethoxy-4-[(Z)-(7-imino-2-methyl-5-oxo-[1,2]oxazolo[2,3-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46254386
[4-[(Z)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 46251775
[2-chloro-4-[[3-(2-chlorophenyl)-5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3495950
[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 56727310
5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3672829
[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)-(5-imino-3-methylsulfonyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 46251781

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate (CID 6051739) is [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is [H]/N=C1C(=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)c(OCC)c2)/C(=O)N=C2SC(C)=CN2/1.
What is the InChIKey of [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is NKRIBNDUWPVWDG-KPMZSYOQSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-5-33-21-11-15(10-17-22(26)28-13-14(2)35-25(28)27-23(17)29)6-8-19(21)34-24(30)16-7-9-18(31-3)20(12-16)32-4/h6-13,26H,5H2,1-4H3/b17-10-,26-22-.
What are the key properties of [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate?
[2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 493.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(5-imino-2-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).