2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate

C23H18N3O6S- — CID 2140281

IUPAC2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C23H19N3O6S/c1-3-32-22(29)19-13(2)24-23-25(20(19)14-7-5-4-6-8-14)21(28)18(33-23)12-15-11-16(26(30)31)9-10-17(15)27/h4-12,20,27H,3H2,1-2H3/p-1/b18-12+/t20-/m0/s1
InChIKeyUHQWTQXDPCQBGP-YWFITGJYSA-M
MW464.48 g/mol
LogP1.78
Rot. Bonds5

About 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate

2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate (PubChem CID 2140281) has the molecular formula C23H18N3O6S- and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
PubChem CID2140281
Molecular FormulaC23H18N3O6S-
Molecular Weight464.48 g/mol
Exact Mass464.09
IUPAC Name2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C23H19N3O6S/c1-3-32-22(29)19-13(2)24-23-25(20(19)14-7-5-4-6-8-14)21(28)18(33-23)12-15-11-16(26(30)31)9-10-17(15)27/h4-12,20,27H,3H2,1-2H3/p-1/b18-12+/t20-/m0/s1
InChIKeyUHQWTQXDPCQBGP-YWFITGJYSA-M
XLogP1.78
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.78
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 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate 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

2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
CID 2140231
ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444028
ethyl (2Z,5R)-7-methyl-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543759
ethyl (2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21212012
ethyl (5R)-5-(4-fluorophenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442251
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6076062
ethyl 7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859589
ethyl (2Z,5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5443639
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98050369
ethyl 2-[[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4149595
methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3331288
ethyl (2E,5S)-2-[[2-(diethylamino)-5-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002612

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate (CID 2140281) is 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The InChIKey is UHQWTQXDPCQBGP-YWFITGJYSA-M. The full InChI is InChI=1S/C23H19N3O6S/c1-3-32-22(29)19-13(2)24-23-25(20(19)14-7-5-4-6-8-14)21(28)18(33-23)12-15-11-16(26(30)31)9-10-17(15)27/h4-12,20,27H,3H2,1-2H3/p-1/b18-12+/t20-/m0/s1.
What are the key properties of 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate has a molecular weight of 464.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 2140281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).