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

C13H10N2O3S2 — CID 91084442

IUPAC(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2NC1=O
InChIInChI=1S/C13H10N2O3S2/c1-6-11(16)14-8-4-7(2-3-9(8)18-6)5-10-12(17)15-13(19)20-10/h2-6H,1H3,(H,14,16)(H,15,17,19)/t6-/m0/s1
InChIKeyOAVGSNHFZAXJIE-LURJTMIESA-N
MW306.37 g/mol
LogP1.89
Rot. Bonds1

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

(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 91084442) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID91084442
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2NC1=O
InChIInChI=1S/C13H10N2O3S2/c1-6-11(16)14-8-4-7(2-3-9(8)18-6)5-10-12(17)15-13(19)20-10/h2-6H,1H3,(H,14,16)(H,15,17,19)/t6-/m0/s1
InChIKeyOAVGSNHFZAXJIE-LURJTMIESA-N
XLogP1.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
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'}

Analyze (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,2-dimethylchromen-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75240741
(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 87822516
4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 6993416
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5E)-5-[(6-methoxynaphthalen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 94654619
(5Z)-5-[(3-ethyl-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155163576
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5E)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1271002
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5E)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10223732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (CID 91084442) is (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2NC1=O.
What is the InChIKey of (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OAVGSNHFZAXJIE-LURJTMIESA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-6-11(16)14-8-4-7(2-3-9(8)18-6)5-10-12(17)15-13(19)20-10/h2-6H,1H3,(H,14,16)(H,15,17,19)/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
(2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 306.37 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 91084442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).