[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate

C20H13F3N2O6S3 — CID 90967440

IUPAC[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(=O)CO2
InChIInChI=1S/C20H13F3N2O6S3/c21-20(22,23)34(28,29)31-13-3-1-2-12(6-13)9-25-14-7-11(4-5-15(14)30-10-17(25)26)8-16-18(27)24-19(32)33-16/h1-8H,9-10H2,(H,24,27,32)
InChIKeyLGNMNKJIMQWQNR-UHFFFAOYSA-N
MW530.53 g/mol
LogP3.33
Rot. Bonds5

About [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate

[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 90967440) has the molecular formula C20H13F3N2O6S3 and a molecular weight of 530.53 g/mol. Its IUPAC name is [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID90967440
Molecular FormulaC20H13F3N2O6S3
Molecular Weight530.53 g/mol
Exact Mass529.99
IUPAC Name[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(=O)CO2
InChIInChI=1S/C20H13F3N2O6S3/c21-20(22,23)34(28,29)31-13-3-1-2-12(6-13)9-25-14-7-11(4-5-15(14)30-10-17(25)26)8-16-18(27)24-19(32)33-16/h1-8H,9-10H2,(H,24,27,32)
InChIKeyLGNMNKJIMQWQNR-UHFFFAOYSA-N
XLogP3.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
4-[(4-tert-butylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552569
4-[(2,6-dimethylphenyl)methyl]-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87820491
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
CID 76552648
4-[(2,3-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822209
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one
CID 87820208
(5Z)-5-[[3-oxo-4-[(3-propan-2-ylsulfonylphenyl)methyl]-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452383
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
5-[[4-[[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87821054
4-[3-(4-methylphenyl)propyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 139232298
4-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552657

Frequently Asked Questions

What is the IUPAC name of [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate (CID 90967440) is [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate is O=C1NC(=S)SC1=Cc1ccc2c(c1)N(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)C(=O)CO2.
What is the InChIKey of [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is LGNMNKJIMQWQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O6S3/c21-20(22,23)34(28,29)31-13-3-1-2-12(6-13)9-25-14-7-11(4-5-15(14)30-10-17(25)26)8-16-18(27)24-19(32)33-16/h1-8H,9-10H2,(H,24,27,32).
What are the key properties of [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate?
[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 530.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 90967440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).