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

C18H19N3O4S — CID 97103384

IUPAC3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
SMILESCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CCC(=O)O)N(C)C1=S
InChIInChI=1S/C18H19N3O4S/c1-3-20-17(24)13(19(2)18(20)26)8-9-15-21(11-10-16(22)23)12-6-4-5-7-14(12)25-15/h4-9H,3,10-11H2,1-2H3,(H,22,23)/b13-8-,15-9-
InChIKeyRBEISOUFHIQQGI-GBUMRVLUSA-N
MW373.43 g/mol
LogP2.16
Rot. Bonds5

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

3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 97103384) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID97103384
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
SMILESCCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CCC(=O)O)N(C)C1=S
InChIInChI=1S/C18H19N3O4S/c1-3-20-17(24)13(19(2)18(20)26)8-9-15-21(11-10-16(22)23)12-6-4-5-7-14(12)25-15/h4-9H,3,10-11H2,1-2H3,(H,22,23)/b13-8-,15-9-
InChIKeyRBEISOUFHIQQGI-GBUMRVLUSA-N
XLogP2.16
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.16
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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Related Compounds

2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931
3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
CID 3116942
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
CID 832838
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
2-[(4E)-3-methyl-4-[(E,4Z)-2-methyl-4-[3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 59937624
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
CID 123589774
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 54035584
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 18710783
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid (CID 97103384) is 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid is CCN1C(=O)/C(=C/C=C2\Oc3ccccc3N2CCC(=O)O)N(C)C1=S.
What is the InChIKey of 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is RBEISOUFHIQQGI-GBUMRVLUSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-20-17(24)13(19(2)18(20)26)8-9-15-21(11-10-16(22)23)12-6-4-5-7-14(12)25-15/h4-9H,3,10-11H2,1-2H3,(H,22,23)/b13-8-,15-9-.
What are the key properties of 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid?
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 97103384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).