(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H29N5O4S — CID 6286155

IUPAC(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(CC(=O)N3CCCC3)=NN2/1
InChIInChI=1S/C28H29N5O4S/c1-3-36-23-15-20(10-11-22(23)37-17-19-8-6-18(2)7-9-19)14-21-26(29)33-28(30-27(21)35)38-24(31-33)16-25(34)32-12-4-5-13-32/h6-11,14-15,29H,3-5,12-13,16-17H2,1-2H3/b21-14-,29-26-
InChIKeyNXBWEUVAKYKUTR-SHOHTREXSA-N
MW531.64 g/mol
LogP4.60
Rot. Bonds8

About (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6286155) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6286155
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC Name(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(CC(=O)N3CCCC3)=NN2/1
InChIInChI=1S/C28H29N5O4S/c1-3-36-23-15-20(10-11-22(23)37-17-19-8-6-18(2)7-9-19)14-21-26(29)33-28(30-27(21)35)38-24(31-33)16-25(34)32-12-4-5-13-32/h6-11,14-15,29H,3-5,12-13,16-17H2,1-2H3/b21-14-,29-26-
InChIKeyNXBWEUVAKYKUTR-SHOHTREXSA-N
XLogP4.60
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.60
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'}

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Related Compounds

6-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5100190
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
5-imino-6-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4669647
(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92913982
(6E)-6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260030
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6378205
5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3887817
6-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3844259
5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3689049
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057016
(6E)-6-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6180511
(6E)-2-[(3,4-diethoxyphenyl)methyl]-6-[(4-fluorophenyl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5294024

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6286155) is (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(CC(=O)N3CCCC3)=NN2/1.
What is the InChIKey of (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NXBWEUVAKYKUTR-SHOHTREXSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-3-36-23-15-20(10-11-22(23)37-17-19-8-6-18(2)7-9-19)14-21-26(29)33-28(30-27(21)35)38-24(31-33)16-25(34)32-12-4-5-13-32/h6-11,14-15,29H,3-5,12-13,16-17H2,1-2H3/b21-14-,29-26-.
What are the key properties of (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 531.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6286155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).