(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H19ClN4O5S — CID 2187864

IUPAC(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(OC)c(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C22H19ClN4O5S/c1-29-17-10-13(9-14-20(24)27-22(26-21(14)28)33-12-25-27)11-18(30-2)19(17)32-8-7-31-16-6-4-3-5-15(16)23/h3-6,9-12,24H,7-8H2,1-2H3/b14-9-,24-20-
InChIKeyHUWFOLOYXGTIPJ-GOOJWHBNSA-N
MW486.94 g/mol
LogP4.06
Rot. Bonds8

About (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2187864) has the molecular formula C22H19ClN4O5S and a molecular weight of 486.94 g/mol. Its IUPAC name is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2187864
Molecular FormulaC22H19ClN4O5S
Molecular Weight486.94 g/mol
Exact Mass486.08
IUPAC Name(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(OC)c(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2SC=NN2/1
InChIInChI=1S/C22H19ClN4O5S/c1-29-17-10-13(9-14-20(24)27-22(26-21(14)28)33-12-25-27)11-18(30-2)19(17)32-8-7-31-16-6-4-3-5-15(16)23/h3-6,9-12,24H,7-8H2,1-2H3/b14-9-,24-20-
InChIKeyHUWFOLOYXGTIPJ-GOOJWHBNSA-N
XLogP4.06
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6297155
(6Z)-6-[[1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2185848
6-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4589614
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
(6E)-6-[[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 39358453
(6E)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252420
6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3716483
5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2283706
2-cyclohexyl-5-imino-6-[[3-iodo-5-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3745615
(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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(OC)c(OCCOc3ccccc3Cl)c(OC)c2)/C(=O)N=C2SC=NN2/1.
What is the InChIKey of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HUWFOLOYXGTIPJ-GOOJWHBNSA-N. The full InChI is InChI=1S/C22H19ClN4O5S/c1-29-17-10-13(9-14-20(24)27-22(26-21(14)28)33-12-25-27)11-18(30-2)19(17)32-8-7-31-16-6-4-3-5-15(16)23/h3-6,9-12,24H,7-8H2,1-2H3/b14-9-,24-20-.
What are the key properties of (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 486.94 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).