(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one

C17H22N4O3S — CID 177384614

IUPAC(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
SMILESCCC1(CC)NN=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2N1
InChIInChI=1S/C17H22N4O3S/c1-5-17(6-2)19-18-16-21(20-17)15(22)14(25-16)10-11-7-8-12(23-3)13(9-11)24-4/h7-10,19-20H,5-6H2,1-4H3/b14-10+
InChIKeyHTSMKYHLNBDENM-GXDHUFHOSA-N
MW362.46 g/mol
LogP0.95
Rot. Bonds5

About (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one

(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one (PubChem CID 177384614) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one.

Molecular Properties

Compound Name(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
PubChem CID177384614
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
SMILESCCC1(CC)NN=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2N1
InChIInChI=1S/C17H22N4O3S/c1-5-17(6-2)19-18-16-21(20-17)15(22)14(25-16)10-11-7-8-12(23-3)13(9-11)24-4/h7-10,19-20H,5-6H2,1-4H3/b14-10+
InChIKeyHTSMKYHLNBDENM-GXDHUFHOSA-N
XLogP0.95
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 809117
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 6528577
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 5426863
(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
CID 6581767
6-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 1239190
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256910
(6Z)-6-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 5294431
2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 8653117
6-[(3,4-dimethoxyphenyl)methylidene]-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
CID 3851771
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
prop-2-enyl 5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3803571

Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one?
The IUPAC name of (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one (CID 177384614) is (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one.
What is the SMILES notation for (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one?
The canonical SMILES for (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one is CCC1(CC)NN=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2N1.
What is the InChIKey of (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one?
The InChIKey is HTSMKYHLNBDENM-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-5-17(6-2)19-18-16-21(20-17)15(22)14(25-16)10-11-7-8-12(23-3)13(9-11)24-4/h7-10,19-20H,5-6H2,1-4H3/b14-10+.
What are the key properties of (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one?
(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one has a molecular weight of 362.46 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one is sourced from PubChem (CID 177384614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).