methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate

C12H13NO3S2 — CID 40560266

IUPACmethyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Sc2ccc(OC)cc2NC1=S
InChIInChI=1S/C12H13NO3S2/c1-15-7-3-4-9-8(5-7)13-12(17)10(18-9)6-11(14)16-2/h3-5,10H,6H2,1-2H3,(H,13,17)/t10-/m1/s1
InChIKeyQDBXTVWWIJURHC-SNVBAGLBSA-N
MW283.37 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate

methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 40560266) has the molecular formula C12H13NO3S2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID40560266
Molecular FormulaC12H13NO3S2
Molecular Weight283.37 g/mol
Exact Mass283.03
IUPAC Namemethyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1Sc2ccc(OC)cc2NC1=S
InChIInChI=1S/C12H13NO3S2/c1-15-7-3-4-9-8(5-7)13-12(17)10(18-9)6-11(14)16-2/h3-5,10H,6H2,1-2H3,(H,13,17)/t10-/m1/s1
InChIKeyQDBXTVWWIJURHC-SNVBAGLBSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
3-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)propanoic acid
CID 84640451
N-(4-bromophenyl)-2-(6-methoxy-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 23935855
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
methyl 2-[(3S)-5-(4-chlorophenyl)-7-methoxy-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-3-yl]acetate
CID 57465560
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55954459
(2S,3S)-3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 70481959
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
methyl 2-(5-methoxy-2-methyl-2,3-dihydro-1H-indol-3-yl)acetate
CID 21449392
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2480887
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate (CID 40560266) is methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate is COC(=O)C[C@H]1Sc2ccc(OC)cc2NC1=S.
What is the InChIKey of methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is QDBXTVWWIJURHC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13NO3S2/c1-15-7-3-4-9-8(5-7)13-12(17)10(18-9)6-11(14)16-2/h3-5,10H,6H2,1-2H3,(H,13,17)/t10-/m1/s1.
What are the key properties of methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate?
methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 283.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-6-methoxy-3-sulfanylidene-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 40560266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).