3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid

C17H18N2O6S2 — CID 74934421

IUPAC3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C=C1Oc2ccccc2N1C)=C1OC(=S)N(CCCS(=O)(=O)O)C1=O
InChIInChI=1S/C17H18N2O6S2/c1-11(10-14-18(2)12-6-3-4-7-13(12)24-14)15-16(20)19(17(26)25-15)8-5-9-27(21,22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,23)
InChIKeyQUHCRSBMZCUCMH-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.05
Rot. Bonds5

About 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid

3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid (PubChem CID 74934421) has the molecular formula C17H18N2O6S2 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid
PubChem CID74934421
Molecular FormulaC17H18N2O6S2
Molecular Weight410.47 g/mol
Exact Mass410.06
IUPAC Name3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid
SMILESCC(C=C1Oc2ccccc2N1C)=C1OC(=S)N(CCCS(=O)(=O)O)C1=O
InChIInChI=1S/C17H18N2O6S2/c1-11(10-14-18(2)12-6-3-4-7-13(12)24-14)15-16(20)19(17(26)25-15)8-5-9-27(21,22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,23)
InChIKeyQUHCRSBMZCUCMH-UHFFFAOYSA-N
XLogP2.05
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

3(2H)-Benzoxazolepropanesulfonic acid, 2-(4-(1,3-dibutyltetrahydro-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene)-2-buten-1-ylidene)-, sodium salt (1:1)
CID 5702743
Merocyanine 540
CID 4072
sodium 3-{2-[4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidenetetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl}propane-1-sulfonate
CID 5901322
(5Z)-3-butyl-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5291166
3-Thiazolidineacetic acid, 5-(2-(3-ethyl-2(3H)-benzoxazolylidene)ethylidene)-4-oxo-2-thioxo-
CID 90891
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
sodium 3-[(2Z)-2-[(Z)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 23665593
3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 5702744
5-[(3-Ethyl-2(3h)-benzoxazolylidene)-ethylidene]-3-ethyl rhodanine
CID 117683
3-[(2e)-2-[(2z)-4-(1,3-Dibutyl-4,6-Dioxo-2-Thioxotetrahydropyrimidin-5(2h)-Ylidene)but-2-En-1-Ylidene]-1,3-Benzoxazol-3(2h)-Yl]propane-1-Sulfonic Acid
CID 4073
3-[2-[4-(1,3-Dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 104919

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid (CID 74934421) is 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid is CC(C=C1Oc2ccccc2N1C)=C1OC(=S)N(CCCS(=O)(=O)O)C1=O.
What is the InChIKey of 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is QUHCRSBMZCUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S2/c1-11(10-14-18(2)12-6-3-4-7-13(12)24-14)15-16(20)19(17(26)25-15)8-5-9-27(21,22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid?
3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 410.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 74934421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).