methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate

C21H19N3O3S2 — CID 54074584

IUPACmethyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCN1C(=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)Sc2ccccc21
InChIInChI=1S/C21H19N3O3S2/c1-3-22-15-11-7-8-12-16(15)29-20(22)18-19(26)24(14-9-5-4-6-10-14)21(28)23(18)13-17(25)27-2/h4-12H,3,13H2,1-2H3
InChIKeyMIUIMBUPMCNVCP-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.59
Rot. Bonds4

About methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 54074584) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID54074584
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Namemethyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCCN1C(=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)Sc2ccccc21
InChIInChI=1S/C21H19N3O3S2/c1-3-22-15-11-7-8-12-16(15)29-20(22)18-19(26)24(14-9-5-4-6-10-14)21(28)23(18)13-17(25)27-2/h4-12H,3,13H2,1-2H3
InChIKeyMIUIMBUPMCNVCP-UHFFFAOYSA-N
XLogP3.59
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate (CID 54074584) is methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate is CCN1C(=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)Sc2ccccc21.
What is the InChIKey of methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is MIUIMBUPMCNVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-3-22-15-11-7-8-12-16(15)29-20(22)18-19(26)24(14-9-5-4-6-10-14)21(28)23(18)13-17(25)27-2/h4-12H,3,13H2,1-2H3.
What are the key properties of methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 425.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 54074584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).