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

C23H17ClN3O6S- — CID 7031560

IUPAC4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O6S/c1-3-33-22(30)19-12(2)25-23-26(20(19)14-5-7-15(24)8-6-14)21(29)18(34-23)11-13-4-9-17(28)16(10-13)27(31)32/h4-11,20,28H,3H2,1-2H3/p-1/t20-/m0/s1
InChIKeyNHLQWTDDOZDGGM-FQEVSTJZSA-M
MW498.92 g/mol
LogP2.43
Rot. Bonds5

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

4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate (PubChem CID 7031560) has the molecular formula C23H17ClN3O6S- and a molecular weight of 498.92 g/mol. Its IUPAC name is 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
PubChem CID7031560
Molecular FormulaC23H17ClN3O6S-
Molecular Weight498.92 g/mol
Exact Mass498.05
IUPAC Name4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O6S/c1-3-33-22(30)19-12(2)25-23-26(20(19)14-5-7-15(24)8-6-14)21(29)18(34-23)11-13-4-9-17(28)16(10-13)27(31)32/h4-11,20,28H,3H2,1-2H3/p-1/t20-/m0/s1
InChIKeyNHLQWTDDOZDGGM-FQEVSTJZSA-M
XLogP2.43
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 52.43
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 (2E,5S)-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99676701
2-methoxyethyl 5-(4-chlorophenyl)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4596375
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 (2Z,5R)-5-(4-chlorophenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543423
4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
CID 2199484
(2Z,5R)-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126110435
propan-2-yl 5-(4-chlorophenyl)-7-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4566092
ethyl 2-[(4-chlorophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871095
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124581938
2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4539182
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 999075
ethyl (2E)-2-[(3-bromophenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303721

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate (CID 7031560) is 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate?
The InChIKey is NHLQWTDDOZDGGM-FQEVSTJZSA-M. The full InChI is InChI=1S/C23H18ClN3O6S/c1-3-33-22(30)19-12(2)25-23-26(20(19)14-5-7-15(24)8-6-14)21(29)18(34-23)11-13-4-9-17(28)16(10-13)27(31)32/h4-11,20,28H,3H2,1-2H3/p-1/t20-/m0/s1.
What are the key properties of 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate?
4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate has a molecular weight of 498.92 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 7031560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).