[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid

C18H14N2O5S3 — CID 59937892

IUPAC[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid
SMILESO=C1/C(=C2/Sc3ccccc3N2CS(=O)(=O)O)OC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H14N2O5S3/c21-16-15(25-18(26)19(16)10-12-6-2-1-3-7-12)17-20(11-28(22,23)24)13-8-4-5-9-14(13)27-17/h1-9H,10-11H2,(H,22,23,24)/b17-15-
InChIKeyHFIWXMMMCXZFFJ-ICFOKQHNSA-N
MW434.52 g/mol
LogP2.96
Rot. Bonds4

About [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid

[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid (PubChem CID 59937892) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid
PubChem CID59937892
Molecular FormulaC18H14N2O5S3
Molecular Weight434.52 g/mol
Exact Mass434.01
IUPAC Name[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid
SMILESO=C1/C(=C2/Sc3ccccc3N2CS(=O)(=O)O)OC(=S)N1Cc1ccccc1
InChIInChI=1S/C18H14N2O5S3/c21-16-15(25-18(26)19(16)10-12-6-2-1-3-7-12)17-20(11-28(22,23)24)13-8-4-5-9-14(13)27-17/h1-9H,10-11H2,(H,22,23,24)/b17-15-
InChIKeyHFIWXMMMCXZFFJ-ICFOKQHNSA-N
XLogP2.96
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid?
The IUPAC name of [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid (CID 59937892) is [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid.
What is the SMILES notation for [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid?
The canonical SMILES for [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid is O=C1/C(=C2/Sc3ccccc3N2CS(=O)(=O)O)OC(=S)N1Cc1ccccc1.
What is the InChIKey of [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid?
The InChIKey is HFIWXMMMCXZFFJ-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c21-16-15(25-18(26)19(16)10-12-6-2-1-3-7-12)17-20(11-28(22,23)24)13-8-4-5-9-14(13)27-17/h1-9H,10-11H2,(H,22,23,24)/b17-15-.
What are the key properties of [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid?
[(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid has a molecular weight of 434.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)-1,3-benzothiazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 59937892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).