1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

C21H25N3O2S2 — CID 76688211

IUPAC1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCN1C(=O)C(=CC=CC=C2Sc3ccccc3N2CC)C(O)N(CC)C1=S
InChIInChI=1S/C21H25N3O2S2/c1-4-22-16-12-8-9-13-17(16)28-18(22)14-10-7-11-15-19(25)23(5-2)21(27)24(6-3)20(15)26/h7-14,19,25H,4-6H2,1-3H3
InChIKeyXLEAVKYDTRKCAG-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.73
Rot. Bonds5

About 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 76688211) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID76688211
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCN1C(=O)C(=CC=CC=C2Sc3ccccc3N2CC)C(O)N(CC)C1=S
InChIInChI=1S/C21H25N3O2S2/c1-4-22-16-12-8-9-13-17(16)28-18(22)14-10-7-11-15-19(25)23(5-2)21(27)24(6-3)20(15)26/h7-14,19,25H,4-6H2,1-3H3
InChIKeyXLEAVKYDTRKCAG-UHFFFAOYSA-N
XLogP3.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481
(2E)-2-[(E,4Z)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-3,4-dihydronaphthalen-1-one
CID 44669381
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
(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
1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 73187613
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]-2-sulfanylideneacetic acid
CID 173136901
2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)pent-3-enenitrile
CID 123532083
(2E)-2-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-1-benzothiophen-3-one
CID 58081932
(2Z,5E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopentan-1-one
CID 44669516
(4-ethenylphenyl)methyl 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 165367325

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one (CID 76688211) is 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one is CCN1C(=O)C(=CC=CC=C2Sc3ccccc3N2CC)C(O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is XLEAVKYDTRKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-4-22-16-12-8-9-13-17(16)28-18(22)14-10-7-11-15-19(25)23(5-2)21(27)24(6-3)20(15)26/h7-14,19,25H,4-6H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one?
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 415.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 76688211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).