(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C17H17ClN4O3S — CID 97009372

IUPAC(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1nnc([C@H]2CCCN2C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)o1
InChIInChI=1S/C17H17ClN4O3S/c1-9-20-21-17(25-9)12-3-2-6-22(12)15(23)8-14-16(24)19-11-7-10(18)4-5-13(11)26-14/h4-5,7,12,14H,2-3,6,8H2,1H3,(H,19,24)/t12-,14-/m1/s1
InChIKeyAXSFRLJZSAEDQD-TZMCWYRMSA-N
MW392.87 g/mol
LogP3.20
Rot. Bonds3

About (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 97009372) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID97009372
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1nnc([C@H]2CCCN2C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)o1
InChIInChI=1S/C17H17ClN4O3S/c1-9-20-21-17(25-9)12-3-2-6-22(12)15(23)8-14-16(24)19-11-7-10(18)4-5-13(11)26-14/h4-5,7,12,14H,2-3,6,8H2,1H3,(H,19,24)/t12-,14-/m1/s1
InChIKeyAXSFRLJZSAEDQD-TZMCWYRMSA-N
XLogP3.20
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145780
(2R)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145778
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 97009372) is (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is Cc1nnc([C@H]2CCCN2C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)o1.
What is the InChIKey of (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is AXSFRLJZSAEDQD-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c1-9-20-21-17(25-9)12-3-2-6-22(12)15(23)8-14-16(24)19-11-7-10(18)4-5-13(11)26-14/h4-5,7,12,14H,2-3,6,8H2,1H3,(H,19,24)/t12-,14-/m1/s1.
What are the key properties of (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 392.87 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 97009372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).