3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate

C20H22N3O5S- — CID 3116942

IUPAC3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
SMILESCCCN1C(=O)C(=CC=C2Oc3ccccc3N2CCC(=O)[O-])N(CCO)C1=S
InChIInChI=1S/C20H23N3O5S/c1-2-10-23-19(27)15(22(12-13-24)20(23)29)7-8-17-21(11-9-18(25)26)14-5-3-4-6-16(14)28-17/h3-8,24H,2,9-13H2,1H3,(H,25,26)/p-1
InChIKeyMLOUQZCXEHRJSD-UHFFFAOYSA-M
MW416.48 g/mol
LogP0.58
Rot. Bonds8

About 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate

3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate (PubChem CID 3116942) has the molecular formula C20H22N3O5S- and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Name3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
PubChem CID3116942
Molecular FormulaC20H22N3O5S-
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
SMILESCCCN1C(=O)C(=CC=C2Oc3ccccc3N2CCC(=O)[O-])N(CCO)C1=S
InChIInChI=1S/C20H23N3O5S/c1-2-10-23-19(27)15(22(12-13-24)20(23)29)7-8-17-21(11-9-18(25)26)14-5-3-4-6-16(14)28-17/h3-8,24H,2,9-13H2,1H3,(H,25,26)/p-1
InChIKeyMLOUQZCXEHRJSD-UHFFFAOYSA-M
XLogP0.58
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
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
sodium 3-phenoxazin-10-ylpropanoate
CID 139603651
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
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
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
1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 59787327
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
2-[(5Z)-5-[(E,4Z)-2-methyl-4-[3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 58650763
3-[5-chloro-2-[2-[3-[2-(2-hydroxyethoxy)ethyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 58906070

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate?
The IUPAC name of 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate (CID 3116942) is 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate.
What is the SMILES notation for 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate?
The canonical SMILES for 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate is CCCN1C(=O)C(=CC=C2Oc3ccccc3N2CCC(=O)[O-])N(CCO)C1=S.
What is the InChIKey of 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate?
The InChIKey is MLOUQZCXEHRJSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O5S/c1-2-10-23-19(27)15(22(12-13-24)20(23)29)7-8-17-21(11-9-18(25)26)14-5-3-4-6-16(14)28-17/h3-8,24H,2,9-13H2,1H3,(H,25,26)/p-1.
What are the key properties of 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate?
3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate has a molecular weight of 416.48 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 3116942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).