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

C19H14N2O3S2 — CID 18452350

IUPAC4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C19H14N2O3S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(25)26-16)8-14(15)21(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,25)/b16-9-
InChIKeyKTQTXGKMUFUSOE-SXGWCWSVSA-N
MW382.47 g/mol
LogP3.10
Rot. Bonds3

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

4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 18452350) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID18452350
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Name4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2
InChIInChI=1S/C19H14N2O3S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(25)26-16)8-14(15)21(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,25)/b16-9-
InChIKeyKTQTXGKMUFUSOE-SXGWCWSVSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.10
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-[(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
[3-[[3-oxo-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-4-yl]methyl]phenyl] trifluoromethanesulfonate
CID 90967440
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-phenylmethoxy-1,4-benzoxazin-3-one
CID 87820208
4-[(2,3-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822209
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
CID 76552648
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
4-[3-(4-methylphenyl)propyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 139232298
(5Z)-5-[[4-[(2,6-dichloro-4-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18452385
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
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
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87952377

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 18452350) is 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2.
What is the InChIKey of 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is KTQTXGKMUFUSOE-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c22-17-11-24-15-7-6-13(9-16-18(23)20-19(25)26-16)8-14(15)21(17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,23,25)/b16-9-.
What are the key properties of 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 382.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).