(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H20N4O3S2 — CID 6151428

IUPAC(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCC=C)c(OC)c2)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1
InChIInChI=1S/C23H20N4O3S2/c1-3-11-30-18-10-9-16(13-19(18)29-2)12-17-20(24)27-22(25-21(17)28)32-23(26-27)31-14-15-7-5-4-6-8-15/h3-10,12-13,24H,1,11,14H2,2H3/b17-12-,24-20-
InChIKeyVSTSYDGYIAOLLK-MAWDPOHQSA-N
MW464.57 g/mol
LogP4.77
Rot. Bonds7

About (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6151428) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6151428
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCC=C)c(OC)c2)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1
InChIInChI=1S/C23H20N4O3S2/c1-3-11-30-18-10-9-16(13-19(18)29-2)12-17-20(24)27-22(25-21(17)28)32-23(26-27)31-14-15-7-5-4-6-8-15/h3-10,12-13,24H,1,11,14H2,2H3/b17-12-,24-20-
InChIKeyVSTSYDGYIAOLLK-MAWDPOHQSA-N
XLogP4.77
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6Z)-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6074733
(6Z)-5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292522
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725791
(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-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
5-imino-6-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4680398
[4-[[5-imino-7-oxo-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] methanesulfonate
CID 2939455
(6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6188096
(6Z)-2-cyclohexyl-5-imino-6-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6279484
2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4871815
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
(6Z)-3-benzylsulfanyl-6-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6060983

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCC=C)c(OC)c2)/C(=O)N=C2SC(SCc3ccccc3)=NN2/1.
What is the InChIKey of (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VSTSYDGYIAOLLK-MAWDPOHQSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-3-11-30-18-10-9-16(13-19(18)29-2)12-17-20(24)27-22(25-21(17)28)32-23(26-27)31-14-15-7-5-4-6-8-15/h3-10,12-13,24H,1,11,14H2,2H3/b17-12-,24-20-.
What are the key properties of (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 464.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-benzylsulfanyl-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6151428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).