methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate

C17H20N2O4S2 — CID 9272537

IUPACmethyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)CCS1
InChIInChI=1S/C17H20N2O4S2/c1-23-17(22)14-10-18(8-9-24-14)15(20)6-7-19-12-4-2-3-5-13(12)25-11-16(19)21/h2-5,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyFIGSXEJAAZXSEF-CQSZACIVSA-N
MW380.49 g/mol
LogP1.63
Rot. Bonds4

About methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate

methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate (PubChem CID 9272537) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
PubChem CID9272537
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Namemethyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)CCS1
InChIInChI=1S/C17H20N2O4S2/c1-23-17(22)14-10-18(8-9-24-14)15(20)6-7-19-12-4-2-3-5-13(12)25-11-16(19)21/h2-5,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyFIGSXEJAAZXSEF-CQSZACIVSA-N
XLogP1.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
4-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]-1,4-benzothiazin-3-one
CID 120994717
4-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 56798563
methyl (2R)-4-[3-[(2-methylbenzoyl)amino]propanoyl]thiomorpholine-2-carboxylate
CID 9084221
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
1-[(2R)-1-methoxypropan-2-yl]-3-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoylamino]thiourea
CID 9367810
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
N-cyclooctyl-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 27667405
3-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-propylpiperidin-4-yl)propanamide
CID 9293082

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate (CID 9272537) is methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=O)CCN2C(=O)CSc3ccccc32)CCS1.
What is the InChIKey of methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate?
The InChIKey is FIGSXEJAAZXSEF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-23-17(22)14-10-18(8-9-24-14)15(20)6-7-19-12-4-2-3-5-13(12)25-11-16(19)21/h2-5,14H,6-11H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate?
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9272537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).