(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one

C15H17N3O3S2 — CID 41143418

IUPAC(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCSCC[C@H]1NC(=S)N(c2ccc3c(c2)NC(=O)[C@H](C)O3)C1=O
InChIInChI=1S/C15H17N3O3S2/c1-8-13(19)16-11-7-9(3-4-12(11)21-8)18-14(20)10(5-6-23-2)17-15(18)22/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)(H,17,22)/t8-,10+/m0/s1
InChIKeyZXGDSAUAWFYZQX-WCBMZHEXSA-N
MW351.45 g/mol
LogP1.75
Rot. Bonds4

About (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one

(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 41143418) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID41143418
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCSCC[C@H]1NC(=S)N(c2ccc3c(c2)NC(=O)[C@H](C)O3)C1=O
InChIInChI=1S/C15H17N3O3S2/c1-8-13(19)16-11-7-9(3-4-12(11)21-8)18-14(20)10(5-6-23-2)17-15(18)22/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)(H,17,22)/t8-,10+/m0/s1
InChIKeyZXGDSAUAWFYZQX-WCBMZHEXSA-N
XLogP1.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-methylsulfanyl-4H-1,4-benzoxazin-3-one
CID 82355440
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
CID 104907196
(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119273967
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
CID 58811297
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 4275804
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 4275803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one (CID 41143418) is (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one is CSCC[C@H]1NC(=S)N(c2ccc3c(c2)NC(=O)[C@H](C)O3)C1=O.
What is the InChIKey of (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZXGDSAUAWFYZQX-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-8-13(19)16-11-7-9(3-4-12(11)21-8)18-14(20)10(5-6-23-2)17-15(18)22/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,19)(H,17,22)/t8-,10+/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one?
(2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 351.45 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(4R)-4-(2-methylsulfanylethyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 41143418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).