2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide

C18H15ClN6O2S — CID 26124794

IUPAC2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
SMILESCn1nnnc1-c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C18H15ClN6O2S/c1-25-17(22-23-24-25)10-3-2-4-12(7-10)20-16(26)9-15-18(27)21-13-8-11(19)5-6-14(13)28-15/h2-8,15H,9H2,1H3,(H,20,26)(H,21,27)/t15-/m0/s1
InChIKeyQADYFHYDACGQFA-HNNXBMFYSA-N
MW414.88 g/mol
LogP2.97
Rot. Bonds4

About 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide

2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide (PubChem CID 26124794) has the molecular formula C18H15ClN6O2S and a molecular weight of 414.88 g/mol. Its IUPAC name is 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
PubChem CID26124794
Molecular FormulaC18H15ClN6O2S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
SMILESCn1nnnc1-c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1
InChIInChI=1S/C18H15ClN6O2S/c1-25-17(22-23-24-25)10-3-2-4-12(7-10)20-16(26)9-15-18(27)21-13-8-11(19)5-6-14(13)28-15/h2-8,15H,9H2,1H3,(H,20,26)(H,21,27)/t15-/m0/s1
InChIKeyQADYFHYDACGQFA-HNNXBMFYSA-N
XLogP2.97
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide (CID 26124794) is 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide is Cn1nnnc1-c1cccc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)c1.
What is the InChIKey of 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide?
The InChIKey is QADYFHYDACGQFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15ClN6O2S/c1-25-17(22-23-24-25)10-3-2-4-12(7-10)20-16(26)9-15-18(27)21-13-8-11(19)5-6-14(13)28-15/h2-8,15H,9H2,1H3,(H,20,26)(H,21,27)/t15-/m0/s1.
What are the key properties of 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide?
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide has a molecular weight of 414.88 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 26124794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).