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

C20H14N4O3S2 — CID 2176096

IUPAC(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1
InChIInChI=1S/C20H14N4O3S2/c21-17-14(8-13-6-7-15-16(9-13)27-11-26-15)18(25)22-19-24(17)23-20(29-19)28-10-12-4-2-1-3-5-12/h1-9,21H,10-11H2/b14-8-,21-17-
InChIKeyLCSYHIBGQPUSLN-OHTZJGCRSA-N
MW422.49 g/mol
LogP3.93
Rot. Bonds3

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

(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2176096) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2176096
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC Name(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1
InChIInChI=1S/C20H14N4O3S2/c21-17-14(8-13-6-7-15-16(9-13)27-11-26-15)18(25)22-19-24(17)23-20(29-19)28-10-12-4-2-1-3-5-12/h1-9,21H,10-11H2/b14-8-,21-17-
InChIKeyLCSYHIBGQPUSLN-OHTZJGCRSA-N
XLogP3.93
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.93
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

(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6151428
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2301065
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-(2-cyclohexylethyl)-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057758
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305
(6Z)-2-benzylsulfanyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2005644
(6E)-2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2002072
2-benzylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2930180
(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
(6Z)-6-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-ethylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2045957
(6Z)-6-[[1-(1,3-benzodioxol-5-ylmethyl)indol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6538692
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2176096) is (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc3c(c2)OCO3)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1.
What is the InChIKey of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LCSYHIBGQPUSLN-OHTZJGCRSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c21-17-14(8-13-6-7-15-16(9-13)27-11-26-15)18(25)22-19-24(17)23-20(29-19)28-10-12-4-2-1-3-5-12/h1-9,21H,10-11H2/b14-8-,21-17-.
What are the key properties of (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 422.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(1,3-benzodioxol-5-ylmethylidene)-2-benzylsulfanyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2176096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).