(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C24H21N3O6S — CID 5350159

IUPAC(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)c(OC)c1
InChIInChI=1S/C24H21N3O6S/c1-13-21(14(2)28)22(18-9-8-17(32-3)12-19(18)33-4)26-23(29)20(34-24(26)25-13)11-15-6-5-7-16(10-15)27(30)31/h5-12,22H,1-4H3/b20-11-
InChIKeySGPSCOVFJAJSAH-JAIQZWGSSA-N
MW479.51 g/mol
LogP2.75
Rot. Bonds6

About (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 5350159) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID5350159
Molecular FormulaC24H21N3O6S
Molecular Weight479.51 g/mol
Exact Mass479.12
IUPAC Name(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)c(OC)c1
InChIInChI=1S/C24H21N3O6S/c1-13-21(14(2)28)22(18-9-8-17(32-3)12-19(18)33-4)26-23(29)20(34-24(26)25-13)11-15-6-5-7-16(10-15)27(30)31/h5-12,22H,1-4H3/b20-11-
InChIKeySGPSCOVFJAJSAH-JAIQZWGSSA-N
XLogP2.75
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 ≤ 52.75
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'}

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Related Compounds

ethyl (2Z,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2246985
(2Z,5R)-6-acetyl-2-[(2-chlorophenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2277350
(2Z,5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 2277389
methyl 4-[(Z)-[(5S)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoate
CID 2277440
(2E)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5290748
(2E,5R)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107207
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-2-[(4-methoxy-2,5-dimethylphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 5350182
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254509
ethyl (2Z)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345733
ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598813
ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6107780
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229050

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 5350159) is (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)c(OC)c1.
What is the InChIKey of (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is SGPSCOVFJAJSAH-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-13-21(14(2)28)22(18-9-8-17(32-3)12-19(18)33-4)26-23(29)20(34-24(26)25-13)11-15-6-5-7-16(10-15)27(30)31/h5-12,22H,1-4H3/b20-11-.
What are the key properties of (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 479.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 5350159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).