2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

C22H19N3O3S2 — CID 57103470

IUPAC2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESCCN1C(=CC=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Sc2ccccc21
InChIInChI=1S/C22H19N3O3S2/c1-2-23-16-10-6-7-11-18(16)30-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(29)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)
InChIKeyLEAZYOYKOSRJQJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.06
Rot. Bonds5

About 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid

2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid (PubChem CID 57103470) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
PubChem CID57103470
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESCCN1C(=CC=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Sc2ccccc21
InChIInChI=1S/C22H19N3O3S2/c1-2-23-16-10-6-7-11-18(16)30-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(29)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)
InChIKeyLEAZYOYKOSRJQJ-UHFFFAOYSA-N
XLogP4.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid (CID 57103470) is 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid is CCN1C(=CC=C2C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Sc2ccccc21.
What is the InChIKey of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The InChIKey is LEAZYOYKOSRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-2-23-16-10-6-7-11-18(16)30-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(29)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27).
What are the key properties of 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid has a molecular weight of 437.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 57103470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).