(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C19H22N4O4S — CID 5453813

IUPAC(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(OC)c(OC)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1
InChIInChI=1S/C19H22N4O4S/c1-10(2)6-15-22-23-17(20)12(18(24)21-19(23)28-15)7-11-8-13(25-3)16(27-5)14(9-11)26-4/h7-10,20H,6H2,1-5H3/b12-7-,20-17-
InChIKeyLXIOCWHZYFULMV-XCEVWXBKSA-N
MW402.48 g/mol
LogP3.38
Rot. Bonds6

About (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5453813) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID5453813
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(OC)c(OC)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1
InChIInChI=1S/C19H22N4O4S/c1-10(2)6-15-22-23-17(20)12(18(24)21-19(23)28-15)7-11-8-13(25-3)16(27-5)14(9-11)26-4/h7-10,20H,6H2,1-5H3/b12-7-,20-17-
InChIKeyLXIOCWHZYFULMV-XCEVWXBKSA-N
XLogP3.38
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.38
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

5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499046
5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3624500
[4-[[5-imino-2-(2-methylpropyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2912504
6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3997166
(6E)-6-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 98086697
2-benzyl-6-[[4-[2-(2-chlorophenoxy)ethoxy]-3,5-dimethoxyphenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3961119
[4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 6151672
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6Z)-2-butyl-6-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6304005
6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3716483
2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3851722

Frequently Asked Questions

What is the IUPAC name of (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5453813) is (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(OC)c(OC)c(OC)c2)/C(=O)N=C2SC(CC(C)C)=NN2/1.
What is the InChIKey of (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LXIOCWHZYFULMV-XCEVWXBKSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10(2)6-15-22-23-17(20)12(18(24)21-19(23)28-15)7-11-8-13(25-3)16(27-5)14(9-11)26-4/h7-10,20H,6H2,1-5H3/b12-7-,20-17-.
What are the key properties of (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 402.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5453813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).