6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one

C20H13F3N2O3S2 — CID 18452424

IUPAC6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C20H13F3N2O3S2/c21-20(22,23)13-4-1-11(2-5-13)9-25-14-7-12(3-6-15(14)28-10-17(25)26)8-16-18(27)24-19(29)30-16/h1-8H,9-10H2,(H,24,27,29)/b16-8-
InChIKeyXSPWCGUXWMKJFR-PXNMLYILSA-N
MW450.46 g/mol
LogP4.12
Rot. Bonds3

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

6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one (PubChem CID 18452424) has the molecular formula C20H13F3N2O3S2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
PubChem CID18452424
Molecular FormulaC20H13F3N2O3S2
Molecular Weight450.46 g/mol
Exact Mass450.03
IUPAC Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C20H13F3N2O3S2/c21-20(22,23)13-4-1-11(2-5-13)9-25-14-7-12(3-6-15(14)28-10-17(25)26)8-16-18(27)24-19(29)30-16/h1-8H,9-10H2,(H,24,27,29)/b16-8-
InChIKeyXSPWCGUXWMKJFR-PXNMLYILSA-N
XLogP4.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-tert-butylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10455817
4-[2-(3,5-dimethylphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452190
4-[2-(3-chlorophenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452193
4-[2-(3-methoxyphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452195
4-[2-(4-chlorophenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452198
4-[2-(4-methoxyphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452200
4-[(3,4-dimethylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452237
4-[(4-chlorophenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452323
4-benzyl-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452350
4-[2-(4-methylphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452409
6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452430
4-[(4-methylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 25023763

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one (CID 18452424) is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CO2.
What is the InChIKey of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is XSPWCGUXWMKJFR-PXNMLYILSA-N. The full InChI is InChI=1S/C20H13F3N2O3S2/c21-20(22,23)13-4-1-11(2-5-13)9-25-14-7-12(3-6-15(14)28-10-17(25)26)8-16-18(27)24-19(29)30-16/h1-8H,9-10H2,(H,24,27,29)/b16-8-.
What are the key properties of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one?
6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 450.46 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).