6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

C13H12N2O2S2 — CID 82362812

IUPAC6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCCc1sc(=S)[nH]c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O2S2/c1-2-10-12(15-13(18)19-10)7-3-4-9-8(5-7)14-11(16)6-17-9/h3-5H,2,6H2,1H3,(H,14,16)(H,15,18)
InChIKeyLEVAAFWMPMHWJC-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.37
Rot. Bonds2

About 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one

6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 82362812) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
PubChem CID82362812
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
SMILESCCc1sc(=S)[nH]c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O2S2/c1-2-10-12(15-13(18)19-10)7-3-4-9-8(5-7)14-11(16)6-17-9/h3-5H,2,6H2,1H3,(H,14,16)(H,15,18)
InChIKeyLEVAAFWMPMHWJC-UHFFFAOYSA-N
XLogP3.37
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 116826059
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-propylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355418
6-[2-(methylamino)-1,3-oxazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116832523
6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 82483845
6-[(5-ethylfuran-2-yl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 79096366
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995386

Frequently Asked Questions

What is the IUPAC name of 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one (CID 82362812) is 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is CCc1sc(=S)[nH]c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LEVAAFWMPMHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-2-10-12(15-13(18)19-10)7-3-4-9-8(5-7)14-11(16)6-17-9/h3-5H,2,6H2,1H3,(H,14,16)(H,15,18).
What are the key properties of 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one?
6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 292.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-2-sulfanylidene-3H-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82362812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).