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

C24H20N3O7S- — CID 2199484

IUPAC4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C24H21N3O7S/c1-4-34-23(30)20-13(2)25-24-26(21(20)15-7-5-6-8-18(15)33-3)22(29)19(35-24)12-14-9-10-17(28)16(11-14)27(31)32/h5-12,21,28H,4H2,1-3H3/p-1/b19-12-/t21-/m0/s1
InChIKeyFIDCXUJDBRDPRI-JCAJYURWSA-M
MW494.51 g/mol
LogP1.79
Rot. Bonds6

About 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

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 (PubChem CID 2199484) has the molecular formula C24H20N3O7S- and a molecular weight of 494.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
PubChem CID2199484
Molecular FormulaC24H20N3O7S-
Molecular Weight494.51 g/mol
Exact Mass494.10
IUPAC Name4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-nitrophenolate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC
InChIInChI=1S/C24H21N3O7S/c1-4-34-23(30)20-13(2)25-24-26(21(20)15-7-5-6-8-18(15)33-3)22(29)19(35-24)12-14-9-10-17(28)16(11-14)27(31)32/h5-12,21,28H,4H2,1-3H3/p-1/b19-12-/t21-/m0/s1
InChIKeyFIDCXUJDBRDPRI-JCAJYURWSA-M
XLogP1.79
TPSA136.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860155
ethyl 2-[(3-bromo-4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23800374
ethyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23740023
2-methoxyethyl (2E,5R)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021181
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
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529440
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2199441
ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258966
ethyl (5S)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442700
ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442699
ethyl (2E,5S)-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124584439
ethyl (2E,5S)-2-[[4-(diethylamino)phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC.
What is the InChIKey of 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?
The InChIKey is FIDCXUJDBRDPRI-JCAJYURWSA-M. The full InChI is InChI=1S/C24H21N3O7S/c1-4-34-23(30)20-13(2)25-24-26(21(20)15-7-5-6-8-18(15)33-3)22(29)19(35-24)12-14-9-10-17(28)16(11-14)27(31)32/h5-12,21,28H,4H2,1-3H3/p-1/b19-12-/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2199484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).