ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H24N4O5S — CID 126349820

IUPACethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
InChIInChI=1S/C29H24N4O5S/c1-5-13-31-16-20(21-9-7-8-10-22(21)31)15-24-27(34)32-26(19-12-11-17(3)23(14-19)33(36)37)25(28(35)38-6-2)18(4)30-29(32)39-24/h1,7-12,14-16,26H,6,13H2,2-4H3/b24-15+/t26-/m1/s1
InChIKeyFNNGXLSUQYBGPH-KMBIYUNPSA-N
MW540.60 g/mol
LogP3.60
Rot. Bonds6

About ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126349820) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126349820
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC Nameethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21
InChIInChI=1S/C29H24N4O5S/c1-5-13-31-16-20(21-9-7-8-10-22(21)31)15-24-27(34)32-26(19-12-11-17(3)23(14-19)33(36)37)25(28(35)38-6-2)18(4)30-29(32)39-24/h1,7-12,14-16,26H,6,13H2,2-4H3/b24-15+/t26-/m1/s1
InChIKeyFNNGXLSUQYBGPH-KMBIYUNPSA-N
XLogP3.60
TPSA108.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126188252
ethyl (2E,5R)-2-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126190065
ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126364724
ethyl (2E,5R)-7-methyl-2-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094205
ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126188584
ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168376
ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126150071
ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126187542
ethyl (2E,5S)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555174
ethyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126372414
ethyl (5R)-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443214
ethyl (2E,5S)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126360302

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126349820) is ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21.
What is the InChIKey of ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is FNNGXLSUQYBGPH-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-5-13-31-16-20(21-9-7-8-10-22(21)31)15-24-27(34)32-26(19-12-11-17(3)23(14-19)33(36)37)25(28(35)38-6-2)18(4)30-29(32)39-24/h1,7-12,14-16,26H,6,13H2,2-4H3/b24-15+/t26-/m1/s1.
What are the key properties of ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-2-[(1-prop-2-ynylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126349820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).