2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid

C16H18N2O4S2 — CID 119210234

IUPAC2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H18N2O4S2/c19-14(17-5-6-23-9-11(17)7-16(21)22)8-18-12-3-1-2-4-13(12)24-10-15(18)20/h1-4,11H,5-10H2,(H,21,22)
InChIKeyWRUMQOHMBKJQTH-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.54
Rot. Bonds4

About 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210234) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210234
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CN1C(=O)CSc2ccccc21
InChIInChI=1S/C16H18N2O4S2/c19-14(17-5-6-23-9-11(17)7-16(21)22)8-18-12-3-1-2-4-13(12)24-10-15(18)20/h1-4,11H,5-10H2,(H,21,22)
InChIKeyWRUMQOHMBKJQTH-UHFFFAOYSA-N
XLogP1.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
2-[4-[2-(9-oxoacridin-10-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 120520582
2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195675
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
3-amino-N-[[1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120580056
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887
2-[4-[2-[(2-phenylacetyl)amino]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210083
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
CID 119210440
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
4-[2-oxo-2-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 97279628
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid (CID 119210234) is 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CN1C(=O)CSc2ccccc21.
What is the InChIKey of 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is WRUMQOHMBKJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c19-14(17-5-6-23-9-11(17)7-16(21)22)8-18-12-3-1-2-4-13(12)24-10-15(18)20/h1-4,11H,5-10H2,(H,21,22).
What are the key properties of 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 366.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).