2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate

C22H25N3O3S2 — CID 89357602

IUPAC2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1/C(=c2/c(=C)n(CC)c(=S)n(CC)c2=O)Sc2ccccc21
InChIInChI=1S/C22H25N3O3S2/c1-6-23-15(5)18(19(26)24(7-2)22(23)29)20-25(12-13-28-21(27)14(3)4)16-10-8-9-11-17(16)30-20/h8-11H,3,5-7,12-13H2,1-2,4H3/b20-18+
InChIKeyZIWJUHSNAXHFNT-CZIZESTLSA-N
MW443.59 g/mol
LogP2.63
Rot. Bonds6

About 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate

2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate (PubChem CID 89357602) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate
PubChem CID89357602
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1/C(=c2/c(=C)n(CC)c(=S)n(CC)c2=O)Sc2ccccc21
InChIInChI=1S/C22H25N3O3S2/c1-6-23-15(5)18(19(26)24(7-2)22(23)29)20-25(12-13-28-21(27)14(3)4)16-10-8-9-11-17(16)30-20/h8-11H,3,5-7,12-13H2,1-2,4H3/b20-18+
InChIKeyZIWJUHSNAXHFNT-CZIZESTLSA-N
XLogP2.63
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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[6-(3-ethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
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2-[4-hydroxy-5-[2-[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]ethenyl]-3-methyl-2,6-dioxopyrimidin-1-yl]ethyl 2-methylprop-2-enoate
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1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
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[6-(3-ethyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
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ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
2-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethyl 2-methylprop-2-enoate
CID 118938741
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58081977
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2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,9(19),10,12(20),17-heptaen-14-yl)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102573179

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate (CID 89357602) is 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1/C(=c2/c(=C)n(CC)c(=S)n(CC)c2=O)Sc2ccccc21.
What is the InChIKey of 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is ZIWJUHSNAXHFNT-CZIZESTLSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-6-23-15(5)18(19(26)24(7-2)22(23)29)20-25(12-13-28-21(27)14(3)4)16-10-8-9-11-17(16)30-20/h8-11H,3,5-7,12-13H2,1-2,4H3/b20-18+.
What are the key properties of 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate?
2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 443.59 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(1,3-diethyl-4-methylidene-6-oxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89357602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).