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

C21H18N2O4S2 — CID 76552648

IUPAC6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(CCCOc1ccccc1)C(=O)CO2
InChIInChI=1S/C21H18N2O4S2/c24-19-13-27-17-8-7-14(12-18-20(25)22-21(28)29-18)11-16(17)23(19)9-4-10-26-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,25,28)
InChIKeyODGXFSHUEQVNHI-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.37
Rot. Bonds6

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

6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one (PubChem CID 76552648) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
PubChem CID76552648
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)SC1=Cc1ccc2c(c1)N(CCCOc1ccccc1)C(=O)CO2
InChIInChI=1S/C21H18N2O4S2/c24-19-13-27-17-8-7-14(12-18-20(25)22-21(28)29-18)11-16(17)23(19)9-4-10-26-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,25,28)
InChIKeyODGXFSHUEQVNHI-UHFFFAOYSA-N
XLogP3.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
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-(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
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
4-[(2,3-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822209
4-[(4-tert-butylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552569
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
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
phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 87953874
(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 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one (CID 76552648) is 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one is O=C1NC(=S)SC1=Cc1ccc2c(c1)N(CCCOc1ccccc1)C(=O)CO2.
What is the InChIKey of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is ODGXFSHUEQVNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-19-13-27-17-8-7-14(12-18-20(25)22-21(28)29-18)11-16(17)23(19)9-4-10-26-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10,13H2,(H,22,25,28).
What are the key properties of 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one?
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 426.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 76552648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).