ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31Br2N3O8S — CID 124600860

IUPACethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)c2=O)=N1
InChIInChI=1S/C34H31Br2N3O8S/c1-5-7-26-29(33(41)46-6-2)30(23-17-22(44-3)12-13-27(23)45-4)38-32(40)28(48-34(38)37-26)16-20-14-24(35)31(25(36)15-20)47-18-19-8-10-21(11-9-19)39(42)43/h8-17,30H,5-7,18H2,1-4H3/b28-16-/t30-/m0/s1
InChIKeyGQRLFQYNZKLXIA-TZUCAZQYSA-N
MW801.51 g/mol
LogP6.61
Rot. Bonds12

About ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600860) has the molecular formula C34H31Br2N3O8S and a molecular weight of 801.51 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600860
Molecular FormulaC34H31Br2N3O8S
Molecular Weight801.51 g/mol
Exact Mass799.02
IUPAC Nameethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)c2=O)=N1
InChIInChI=1S/C34H31Br2N3O8S/c1-5-7-26-29(33(41)46-6-2)30(23-17-22(44-3)12-13-27(23)45-4)38-32(40)28(48-34(38)37-26)16-20-14-24(35)31(25(36)15-20)47-18-19-8-10-21(11-9-19)39(42)43/h8-17,30H,5-7,18H2,1-4H3/b28-16-/t30-/m0/s1
InChIKeyGQRLFQYNZKLXIA-TZUCAZQYSA-N
XLogP6.61
TPSA131.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.51
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600802
ethyl (2Z,5R)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600678
ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600702
ethyl (2Z,5S)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600714
ethyl (2E,5S)-2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053301
ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037399
ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531507
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037412
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600685
ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531517
ethyl (2E,5R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048747
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27255028

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600860) is ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(Br)c(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GQRLFQYNZKLXIA-TZUCAZQYSA-N. The full InChI is InChI=1S/C34H31Br2N3O8S/c1-5-7-26-29(33(41)46-6-2)30(23-17-22(44-3)12-13-27(23)45-4)38-32(40)28(48-34(38)37-26)16-20-14-24(35)31(25(36)15-20)47-18-19-8-10-21(11-9-19)39(42)43/h8-17,30H,5-7,18H2,1-4H3/b28-16-/t30-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 801.51 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).