(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one

C19H20N2O4S2 — CID 92692460

IUPAC(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC[C@@H]2CCCO2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C19H20N2O4S2/c22-18-17(12-20-11-15-7-4-9-25-15)27(23,24)21(16-8-10-26-19(16)18)13-14-5-2-1-3-6-14/h1-3,5-6,8,10,12,15,20H,4,7,9,11,13H2/b17-12-/t15-/m0/s1
InChIKeyZRJBWQBHZQUVAG-ZKMNFCBKSA-N
MW404.51 g/mol
LogP2.89
Rot. Bonds5

About (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one

(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one (PubChem CID 92692460) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
PubChem CID92692460
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
SMILESO=C1/C(=C/NC[C@@H]2CCCO2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21
InChIInChI=1S/C19H20N2O4S2/c22-18-17(12-20-11-15-7-4-9-25-15)27(23,24)21(16-8-10-26-19(16)18)13-14-5-2-1-3-6-14/h1-3,5-6,8,10,12,15,20H,4,7,9,11,13H2/b17-12-/t15-/m0/s1
InChIKeyZRJBWQBHZQUVAG-ZKMNFCBKSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[(4-methylphenyl)methyl]-2,2-dioxo-3-[[[(2R)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one
CID 92692463
(3Z)-3-(anilinomethylidene)-1-benzyl-2,2-dioxothieno[3,2-c]thiazin-4-one
CID 46280629
(3S)-1-benzyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 34747212
3-benzyl-4-oxo-N-(oxolan-2-ylmethyl)imidazolidine-1-carboxamide
CID 75435937
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 20953903
N-benzyl-2-[[(2R)-oxolan-2-yl]methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 7264489
1-benzyl-N-(oxolan-2-ylmethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24624909
4-amino-3-benzyl-N-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 42585843
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
benzyl(oxolan-2-ylmethylsulfamoyl)carbamic acid
CID 69110316
(4S)-2-benzyl-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]spiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 95792434
3-(4-benzylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 109015843

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?
The IUPAC name of (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one (CID 92692460) is (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one.
What is the SMILES notation for (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?
The canonical SMILES for (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one is O=C1/C(=C/NC[C@@H]2CCCO2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21.
What is the InChIKey of (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?
The InChIKey is ZRJBWQBHZQUVAG-ZKMNFCBKSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c22-18-17(12-20-11-15-7-4-9-25-15)27(23,24)21(16-8-10-26-19(16)18)13-14-5-2-1-3-6-14/h1-3,5-6,8,10,12,15,20H,4,7,9,11,13H2/b17-12-/t15-/m0/s1.
What are the key properties of (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one?
(3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one has a molecular weight of 404.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-2,2-dioxo-3-[[[(2S)-oxolan-2-yl]methylamino]methylidene]thieno[3,2-c]thiazin-4-one is sourced from PubChem (CID 92692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).