6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C28H22N4O5S — CID 3337234

IUPAC6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C28H22N4O5S/c1-2-36-25-15-18(12-13-24(25)37-16-20-10-6-7-11-22(20)32(34)35)14-21-26(29)31-23(19-8-4-3-5-9-19)17-38-28(31)30-27(21)33/h3-15,17,29H,2,16H2,1H3/b21-14?,29-26+
InChIKeyVZXFAHIYWORMBI-UAGYTEBTSA-N
MW526.57 g/mol
LogP5.88
Rot. Bonds8

About 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3337234) has the molecular formula C28H22N4O5S and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID3337234
Molecular FormulaC28H22N4O5S
Molecular Weight526.57 g/mol
Exact Mass526.13
IUPAC Name6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C28H22N4O5S/c1-2-36-25-15-18(12-13-24(25)37-16-20-10-6-7-11-22(20)32(34)35)14-21-26(29)31-23(19-8-4-3-5-9-19)17-38-28(31)30-27(21)33/h3-15,17,29H,2,16H2,1H3/b21-14?,29-26+
InChIKeyVZXFAHIYWORMBI-UAGYTEBTSA-N
XLogP5.88
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3713236
(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6283561
2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 3472770
6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3426036
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 921151
6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4018069
6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4029734
3-benzylsulfanyl-6-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4008263
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 3816685
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3727687

Frequently Asked Questions

What is the IUPAC name of 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 3337234) is 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21.
What is the InChIKey of 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VZXFAHIYWORMBI-UAGYTEBTSA-N. The full InChI is InChI=1S/C28H22N4O5S/c1-2-36-25-15-18(12-13-24(25)37-16-20-10-6-7-11-22(20)32(34)35)14-21-26(29)31-23(19-8-4-3-5-9-19)17-38-28(31)30-27(21)33/h3-15,17,29H,2,16H2,1H3/b21-14?,29-26+.
What are the key properties of 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 526.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).