N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid

C23H33N3O5S2 — CID 171152275

IUPACN,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid
SMILESCCN(CC)CC.CCN1C(=O)C(=C2C=Cc3ccccc3N2CCCS(=O)(=O)O)OC1=S
InChIInChI=1S/C17H18N2O5S2.C6H15N/c1-2-18-16(20)15(24-17(18)25)14-9-8-12-6-3-4-7-13(12)19(14)10-5-11-26(21,22)23;1-4-7(5-2)6-3/h3-4,6-9H,2,5,10-11H2,1H3,(H,21,22,23);4-6H2,1-3H3
InChIKeyNGWCAYXSQHIRMP-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.52
Rot. Bonds8

About N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid

N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid (PubChem CID 171152275) has the molecular formula C23H33N3O5S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid
PubChem CID171152275
Molecular FormulaC23H33N3O5S2
Molecular Weight495.67 g/mol
Exact Mass495.19
IUPAC NameN,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid
SMILESCCN(CC)CC.CCN1C(=O)C(=C2C=Cc3ccccc3N2CCCS(=O)(=O)O)OC1=S
InChIInChI=1S/C17H18N2O5S2.C6H15N/c1-2-18-16(20)15(24-17(18)25)14-9-8-12-6-3-4-7-13(12)19(14)10-5-11-26(21,22)23;1-4-7(5-2)6-3/h3-4,6-9H,2,5,10-11H2,1H3,(H,21,22,23);4-6H2,1-3H3
InChIKeyNGWCAYXSQHIRMP-UHFFFAOYSA-N
XLogP3.52
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_J(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethylethanamine;3-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 3236107
3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
CID 6443846
5-(1-ethylquinolin-2-ylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 4690986
N,N-diethylethanamine;3-[(2E)-2-[(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 163355528
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
CID 3385233
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 123776006
3-[(2Z)-2-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 5290271
(2E)-2-(1-ethylquinolin-2-ylidene)-1-methylindol-3-one
CID 6157777
3-(2-propylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54152710
5-(1-ethylquinolin-2-ylidene)-1,3-diphenyl-2-sulfanylideneimidazolidin-4-one
CID 3698104
4-(1-butylquinolin-2-ylidene)-2-[4-[4-[3-(1-butylquinolin-2-ylidene)-2-oxido-4-oxocyclobuten-1-yl]phenyl]phenyl]-3-oxocyclobuten-1-olate
CID 101175160
3-(1,3-dibutylphenoxazin-10-yl)propane-1-sulfonic acid
CID 54079565

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid (CID 171152275) is N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid is CCN(CC)CC.CCN1C(=O)C(=C2C=Cc3ccccc3N2CCCS(=O)(=O)O)OC1=S.
What is the InChIKey of N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid?
The InChIKey is NGWCAYXSQHIRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S2.C6H15N/c1-2-18-16(20)15(24-17(18)25)14-9-8-12-6-3-4-7-13(12)19(14)10-5-11-26(21,22)23;1-4-7(5-2)6-3/h3-4,6-9H,2,5,10-11H2,1H3,(H,21,22,23);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid?
N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid has a molecular weight of 495.67 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)quinolin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 171152275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).