2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate

C22H16N3O6S- — CID 2140231

IUPAC2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3O6S/c1-12-18(21(28)31-2)19(13-6-4-3-5-7-13)24-20(27)17(32-22(24)23-12)11-14-10-15(25(29)30)8-9-16(14)26/h3-11,19,26H,1-2H3/p-1/b17-11-/t19-/m1/s1
InChIKeyUOORXCGPQRPNKZ-DPWKNNTCSA-M
MW450.45 g/mol
LogP1.39
Rot. Bonds4

About 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate

2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate (PubChem CID 2140231) has the molecular formula C22H16N3O6S- and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
PubChem CID2140231
Molecular FormulaC22H16N3O6S-
Molecular Weight450.45 g/mol
Exact Mass450.08
IUPAC Name2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3[O-])c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C22H17N3O6S/c1-12-18(21(28)31-2)19(13-6-4-3-5-7-13)24-20(27)17(32-22(24)23-12)11-14-10-15(25(29)30)8-9-16(14)26/h3-11,19,26H,1-2H3/p-1/b17-11-/t19-/m1/s1
InChIKeyUOORXCGPQRPNKZ-DPWKNNTCSA-M
XLogP1.39
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.39
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-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate with MolForge

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Related Compounds

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
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
methyl 7-methyl-2-[(2-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3655319
methyl (2Z)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5346474
methyl (2Z,5R)-2-[(2-chloro-5-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053292
methyl 2-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5115865
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
propan-2-yl 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 3350009
methyl (5S)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7166452
methyl 2-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4571180
methyl (2Z,5R)-7-ethyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054278
methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545324

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The IUPAC name of 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) is 2-[(Z)-[(5R)-6-methoxycarbonyl-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-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate is COC(=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-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
The InChIKey is UOORXCGPQRPNKZ-DPWKNNTCSA-M. The full InChI is InChI=1S/C22H17N3O6S/c1-12-18(21(28)31-2)19(13-6-4-3-5-7-13)24-20(27)17(32-22(24)23-12)11-14-10-15(25(29)30)8-9-16(14)26/h3-11,19,26H,1-2H3/p-1/b17-11-/t19-/m1/s1.
What are the key properties of 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate?
2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate has a molecular weight of 450.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 2140231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).