methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21N3O6S — CID 126041035

IUPACmethyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C24H21N3O6S/c1-4-16-20(23(29)33-3)21(15-8-6-5-7-9-15)26-22(28)19(34-24(26)25-16)13-14-10-11-18(32-2)17(12-14)27(30)31/h5-13,21H,4H2,1-3H3/b19-13-/t21-/m0/s1
InChIKeyIBRDXJKUPGOOHL-FNGUVFISSA-N
MW479.51 g/mol
LogP2.72
Rot. Bonds6

About methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041035) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126041035
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Namemethyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C24H21N3O6S/c1-4-16-20(23(29)33-3)21(15-8-6-5-7-9-15)26-22(28)19(34-24(26)25-16)13-14-10-11-18(32-2)17(12-14)27(30)31/h5-13,21H,4H2,1-3H3/b19-13-/t21-/m0/s1
InChIKeyIBRDXJKUPGOOHL-FNGUVFISSA-N
XLogP2.72
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z,5R)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044021
methyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042947
methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053398
methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041219
methyl (2Z,5R)-7-ethyl-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040441
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042802
methyl (2E,5R)-2-[(2,5-dimethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039741
2-[2-ethoxy-4-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126048789
methyl (2E,5S)-7-ethyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042686
methyl (2Z,5S)-7-ethyl-2-[(3-fluorophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042980
methyl (2Z,5S)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039574
methyl (2Z,5S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054194

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041035) is methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c2=O)=N1.
What is the InChIKey of methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IBRDXJKUPGOOHL-FNGUVFISSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-4-16-20(23(29)33-3)21(15-8-6-5-7-9-15)26-22(28)19(34-24(26)25-16)13-14-10-11-18(32-2)17(12-14)27(30)31/h5-13,21H,4H2,1-3H3/b19-13-/t21-/m0/s1.
What are the key properties of methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).