1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one

C16H19N3OS2 — CID 73187613

IUPAC1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2CC)N(CC)C1=S
InChIInChI=1S/C16H19N3OS2/c1-4-17-11-9-7-8-10-12(11)22-15(17)13-14(20)19(6-3)16(21)18(13)5-2/h7-10H,4-6H2,1-3H3
InChIKeyVFMOGEYCPLULHW-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.26
Rot. Bonds3

About 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one

1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one (PubChem CID 73187613) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
PubChem CID73187613
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2CC)N(CC)C1=S
InChIInChI=1S/C16H19N3OS2/c1-4-17-11-9-7-8-10-12(11)22-15(17)13-14(20)19(6-3)16(21)18(13)5-2/h7-10H,4-6H2,1-3H3
InChIKeyVFMOGEYCPLULHW-UHFFFAOYSA-N
XLogP3.26
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
(2Z,5Z)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1,3-diphenyl-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one
CID 3094761
potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 23686074
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
3-(3-ethyl-1,3-benzothiazol-2-ylidene)chromene-2,4-dione
CID 76675199
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3557127
[3-[2-[2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)-1,3-benzothiazol-3-yl]acetyl]oxy-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 88865733
(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-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211
N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 18987042

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one (CID 73187613) is 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2CC)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VFMOGEYCPLULHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-4-17-11-9-7-8-10-12(11)22-15(17)13-14(20)19(6-3)16(21)18(13)5-2/h7-10H,4-6H2,1-3H3.
What are the key properties of 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one?
1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 73187613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).