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

C19H19N3O4S — CID 58081931

IUPAC2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESC=CCN1C(=O)/C(=C\C=C2/Oc3ccccc3N2CC)N(CC(=O)O)C1=S
InChIInChI=1S/C19H19N3O4S/c1-3-11-21-18(25)14(22(19(21)27)12-17(23)24)9-10-16-20(4-2)13-7-5-6-8-15(13)26-16/h3,5-10H,1,4,11-12H2,2H3,(H,23,24)/b14-9+,16-10-
InChIKeyMRPWCQFYLIIKDD-MTMVPLOESA-N
MW385.45 g/mol
LogP2.33
Rot. Bonds6

About 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

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 (PubChem CID 58081931) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
PubChem CID58081931
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
SMILESC=CCN1C(=O)/C(=C\C=C2/Oc3ccccc3N2CC)N(CC(=O)O)C1=S
InChIInChI=1S/C19H19N3O4S/c1-3-11-21-18(25)14(22(19(21)27)12-17(23)24)9-10-16-20(4-2)13-7-5-6-8-15(13)26-16/h3,5-10H,1,4,11-12H2,2H3,(H,23,24)/b14-9+,16-10-
InChIKeyMRPWCQFYLIIKDD-MTMVPLOESA-N
XLogP2.33
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,3-benzoxazol-2(3H)-one
CID 2995774
(5Z)-3-butyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5291166
N,N-diethyl-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide
CID 684944
3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzoxazolylidene)ethylidene)-4-oxo-2-thioxo-
CID 90891
N-cyclohexyl-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4794631
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 24687170
Cdyl-IN-1
CID 155555428
3-ethyl-5-((3-ethyl-(3H)-benzoxazol-2-ylidene)ethylidene)-2-thioxothiazolidin-4-one
CID 2306338
4-Thiazolidinone, 3-ethyl-5-[2-(3-ethyl-2(3H)-benzoxazolylidene)-1-methylethylidene]-2-thioxo-
CID 112561
5-((3-ethylbenzoxazol-2(3H)-ylidene)ethylidene)-4-oxo-3-phenyl-2-thioxoimidazolidin-1-ylacetic acid
CID 6437817
3-[2-(4-Acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 24980220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1C(=O)/C(=C\C=C2/Oc3ccccc3N2CC)N(CC(=O)O)C1=S.
What is the InChIKey of 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?
The InChIKey is MRPWCQFYLIIKDD-MTMVPLOESA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-11-21-18(25)14(22(19(21)27)12-17(23)24)9-10-16-20(4-2)13-7-5-6-8-15(13)26-16/h3,5-10H,1,4,11-12H2,2H3,(H,23,24)/b14-9+,16-10-.
What are the key properties of 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?
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 has a molecular weight of 385.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58081931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).