6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C14H16N2O3S — CID 61411079

IUPAC6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCCC3CO)cc2N1
InChIInChI=1S/C14H16N2O3S/c17-7-10-2-1-5-16(10)14(19)9-3-4-12-11(6-9)15-13(18)8-20-12/h3-4,6,10,17H,1-2,5,7-8H2,(H,15,18)
InChIKeyIKXVGOIIWAJEMS-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.33
Rot. Bonds2

About 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 61411079) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID61411079
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCCC3CO)cc2N1
InChIInChI=1S/C14H16N2O3S/c17-7-10-2-1-5-16(10)14(19)9-3-4-12-11(6-9)15-13(18)8-20-12/h3-4,6,10,17H,1-2,5,7-8H2,(H,15,18)
InChIKeyIKXVGOIIWAJEMS-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 4842542
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 110805820
N-(4-methoxyphenyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)pyrrolidine-2-carboxamide
CID 55965831
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292106
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 119479299
7-[(2S)-2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97315689
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 61411079) is 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCCC3CO)cc2N1.
What is the InChIKey of 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is IKXVGOIIWAJEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-7-10-2-1-5-16(10)14(19)9-3-4-12-11(6-9)15-13(18)8-20-12/h3-4,6,10,17H,1-2,5,7-8H2,(H,15,18).
What are the key properties of 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 292.36 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 61411079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).