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

C26H25N3O5S — CID 2925212

IUPAC6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(OC)c(OCCOc3ccccc3CC=C)c(OC)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C26H25N3O5S/c1-4-7-18-8-5-6-9-20(18)33-11-12-34-23-21(31-2)15-17(16-22(23)32-3)14-19-24(27)29-10-13-35-26(29)28-25(19)30/h4-6,8-10,13-16,27H,1,7,11-12H2,2-3H3/b19-14?,27-24-
InChIKeyPNKCCPVZJMHENP-UZJYJOQKSA-N
MW491.57 g/mol
LogP4.67
Rot. Bonds10

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

6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2925212) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID2925212
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2cc(OC)c(OCCOc3ccccc3CC=C)c(OC)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C26H25N3O5S/c1-4-7-18-8-5-6-9-20(18)33-11-12-34-23-21(31-2)15-17(16-22(23)32-3)14-19-24(27)29-10-13-35-26(29)28-25(19)30/h4-6,8-10,13-16,27H,1,7,11-12H2,2-3H3/b19-14?,27-24-
InChIKeyPNKCCPVZJMHENP-UZJYJOQKSA-N
XLogP4.67
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.67
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2187864
5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3672829
6-[[3-bromo-5-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4213914
(6Z)-6-[[3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254360
2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961119
4-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2927601
5-imino-6-[[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3342979
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254451
(6E)-6-[[3-chloro-5-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742071
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 2925212) is 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(OC)c(OCCOc3ccccc3CC=C)c(OC)c2)C(=O)N=C2SC=CN21.
What is the InChIKey of 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PNKCCPVZJMHENP-UZJYJOQKSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-4-7-18-8-5-6-9-20(18)33-11-12-34-23-21(31-2)15-17(16-22(23)32-3)14-19-24(27)29-10-13-35-26(29)28-25(19)30/h4-6,8-10,13-16,27H,1,7,11-12H2,2-3H3/b19-14?,27-24-.
What are the key properties of 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 491.57 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).