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

C22H19N3O4S — CID 6437817

IUPAC2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12-,19-13-
InChIKeyMTTSAJTTXKHHJZ-JOSACAGISA-N
MW421.48 g/mol
LogP3.35
Rot. Bonds5

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

2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid (PubChem CID 6437817) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
PubChem CID6437817
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESCCN1/C(=C/C=C2/C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12-,19-13-
InChIKeyMTTSAJTTXKHHJZ-JOSACAGISA-N
XLogP3.35
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.35
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'}

Analyze 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid (CID 6437817) is 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid is CCN1/C(=C/C=C2/C(=O)N(c3ccccc3)C(=S)N2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
The InChIKey is MTTSAJTTXKHHJZ-JOSACAGISA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12-,19-13-.
What are the key properties of 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid?
2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid has a molecular weight of 421.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 6437817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).