methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H23BrClN3O6S — CID 126040578

IUPACmethyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OCc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C30H23BrClN3O6S/c1-3-22-25(29(37)40-2)26(19-7-5-4-6-8-19)34-28(36)24(42-30(34)33-22)15-18-13-21(31)27(23(14-18)35(38)39)41-16-17-9-11-20(32)12-10-17/h4-15,26H,3,16H2,1-2H3/b24-15+/t26-/m0/s1
InChIKeyGWQUDLQMIBOHCI-GVMLUORFSA-N
MW668.95 g/mol
LogP5.70
Rot. Bonds8

About methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040578) has the molecular formula C30H23BrClN3O6S and a molecular weight of 668.95 g/mol. Its IUPAC name is methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126040578
Molecular FormulaC30H23BrClN3O6S
Molecular Weight668.95 g/mol
Exact Mass667.02
IUPAC Namemethyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OCc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C30H23BrClN3O6S/c1-3-22-25(29(37)40-2)26(19-7-5-4-6-8-19)34-28(36)24(42-30(34)33-22)15-18-13-21(31)27(23(14-18)35(38)39)41-16-17-9-11-20(32)12-10-17/h4-15,26H,3,16H2,1-2H3/b24-15+/t26-/m0/s1
InChIKeyGWQUDLQMIBOHCI-GVMLUORFSA-N
XLogP5.70
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 55.70
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 methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2E,5R)-2-[(3-bromo-5-nitro-4-propoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053398
methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056792
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043658
methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045406
methyl (2Z,5R)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044021
methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039958
methyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043234
ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598702
methyl (2Z,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-iodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055754
methyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037558

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040578) is methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)c(OCc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2=O)=N1.
What is the InChIKey of methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GWQUDLQMIBOHCI-GVMLUORFSA-N. The full InChI is InChI=1S/C30H23BrClN3O6S/c1-3-22-25(29(37)40-2)26(19-7-5-4-6-8-19)34-28(36)24(42-30(34)33-22)15-18-13-21(31)27(23(14-18)35(38)39)41-16-17-9-11-20(32)12-10-17/h4-15,26H,3,16H2,1-2H3/b24-15+/t26-/m0/s1.
What are the key properties of methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.95 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).