(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C20H14N4O3S — CID 2301065

IUPAC(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C20H14N4O3S/c1-11-3-2-4-13(7-11)19-23-24-17(21)14(18(25)22-20(24)28-19)8-12-5-6-15-16(9-12)27-10-26-15/h2-9,21H,10H2,1H3/b14-8-,21-17-
InChIKeyCKNXMZQVRYGIAT-OHTZJGCRSA-N
MW390.42 g/mol
LogP3.39
Rot. Bonds2

About (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2301065) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2301065
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1
InChIInChI=1S/C20H14N4O3S/c1-11-3-2-4-13(7-11)19-23-24-17(21)14(18(25)22-20(24)28-19)8-12-5-6-15-16(9-12)27-10-26-15/h2-9,21H,10H2,1H3/b14-8-,21-17-
InChIKeyCKNXMZQVRYGIAT-OHTZJGCRSA-N
XLogP3.39
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2583586
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301409
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2176096
5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895092
(6E)-5-imino-2-(3-methylphenyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46258236
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057758
2-(2-chlorophenyl)-5-imino-6-[(3-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4219591
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
5-imino-6-[(2-methylphenyl)methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2895132
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2301065) is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(c3cccc(C)c3)=NN2/1.
What is the InChIKey of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is CKNXMZQVRYGIAT-OHTZJGCRSA-N. The full InChI is InChI=1S/C20H14N4O3S/c1-11-3-2-4-13(7-11)19-23-24-17(21)14(18(25)22-20(24)28-19)8-12-5-6-15-16(9-12)27-10-26-15/h2-9,21H,10H2,1H3/b14-8-,21-17-.
What are the key properties of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 390.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2301065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).