(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H21N5O4S — CID 46259967

IUPAC(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C24H21N5O4S/c25-21-18(22(30)26-23-29(21)27-24(34-23)28-9-1-2-10-28)11-15-3-6-17(7-4-15)31-13-16-5-8-19-20(12-16)33-14-32-19/h3-8,11-12,25H,1-2,9-10,13-14H2/b18-11+,25-21-
InChIKeyNVSXHBRQCWARPH-ONZUJUEZSA-N
MW475.53 g/mol
LogP3.67
Rot. Bonds4

About (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46259967) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46259967
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1
InChIInChI=1S/C24H21N5O4S/c25-21-18(22(30)26-23-29(21)27-24(34-23)28-9-1-2-10-28)11-15-3-6-17(7-4-15)31-13-16-5-8-19-20(12-16)33-14-32-19/h3-8,11-12,25H,1-2,9-10,13-14H2/b18-11+,25-21-
InChIKeyNVSXHBRQCWARPH-ONZUJUEZSA-N
XLogP3.67
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.67
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-5-imino-6-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259936
(6Z)-6-[(4-ethylphenyl)methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 51669081
(6E)-5-imino-2-morpholin-4-yl-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260151
(6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259915
(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
(6E)-5-imino-6-[(4-propan-2-ylphenyl)methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46259909
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
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305
6-(1,3-benzodioxol-5-ylmethylidene)-2-[(3,4-dimethoxyphenyl)methyl]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4563917
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2176096
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
(6E)-6-[[1-[2-(4-ethylphenoxy)ethyl]pyrrol-2-yl]methylidene]-5-imino-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260080

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46259967) is (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCc3ccc4c(c3)OCO4)cc2)/C(=O)N=C2SC(N3CCCC3)=NN2/1.
What is the InChIKey of (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NVSXHBRQCWARPH-ONZUJUEZSA-N. The full InChI is InChI=1S/C24H21N5O4S/c25-21-18(22(30)26-23-29(21)27-24(34-23)28-9-1-2-10-28)11-15-3-6-17(7-4-15)31-13-16-5-8-19-20(12-16)33-14-32-19/h3-8,11-12,25H,1-2,9-10,13-14H2/b18-11+,25-21-.
What are the key properties of (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 475.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46259967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).