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

C13H10N2O3S2 — CID 87830311

IUPAC8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C=C2SC(=S)NC2=O)cc2c1OCC(=O)N2
InChIInChI=1S/C13H10N2O3S2/c1-6-2-7(4-9-12(17)15-13(19)20-9)3-8-11(6)18-5-10(16)14-8/h2-4H,5H2,1H3,(H,14,16)(H,15,17,19)
InChIKeyNJHQAUWQDNXOLA-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.81
Rot. Bonds1

About 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one

8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 87830311) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID87830311
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cc(C=C2SC(=S)NC2=O)cc2c1OCC(=O)N2
InChIInChI=1S/C13H10N2O3S2/c1-6-2-7(4-9-12(17)15-13(19)20-9)3-8-11(6)18-5-10(16)14-8/h2-4H,5H2,1H3,(H,14,16)(H,15,17,19)
InChIKeyNJHQAUWQDNXOLA-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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'}

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Related Compounds

(5Z)-5-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18936398
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275780
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87966357
(5Z)-5-[(4-hydroxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159654137
(5Z)-5-[[3-(3,5-dimethylphenyl)-4-methylphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118069686
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2796872
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4571049
(5Z)-5-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10663585
(5Z)-5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271003

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (CID 87830311) is 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is Cc1cc(C=C2SC(=S)NC2=O)cc2c1OCC(=O)N2.
What is the InChIKey of 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NJHQAUWQDNXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-6-2-7(4-9-12(17)15-13(19)20-9)3-8-11(6)18-5-10(16)14-8/h2-4H,5H2,1H3,(H,14,16)(H,15,17,19).
What are the key properties of 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
8-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 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 87830311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).