[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid

C15H17N5O2S — CID 122658626

IUPAC[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
SMILES[N-]=[N+]=Nc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1
InChIInChI=1S/C15H17N5O2S/c16-20-19-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-23-13(18-15)17-14(21)22/h3,5-6,8,11H,1-2,4,7,9H2,(H,17,18)(H,21,22)/t11?,15-/m1/s1
InChIKeyQSWILGYMPYFPRJ-JOPIAHFSSA-N
MW331.40 g/mol
LogP4.38
Rot. Bonds2

About [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid

[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid (PubChem CID 122658626) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
PubChem CID122658626
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
SMILES[N-]=[N+]=Nc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1
InChIInChI=1S/C15H17N5O2S/c16-20-19-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-23-13(18-15)17-14(21)22/h3,5-6,8,11H,1-2,4,7,9H2,(H,17,18)(H,21,22)/t11?,15-/m1/s1
InChIKeyQSWILGYMPYFPRJ-JOPIAHFSSA-N
XLogP4.38
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The IUPAC name of [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid (CID 122658626) is [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid.
What is the SMILES notation for [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The canonical SMILES for [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid is [N-]=[N+]=Nc1cccc([C@]23CCCCC2CSC(NC(=O)O)=N3)c1.
What is the InChIKey of [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
The InChIKey is QSWILGYMPYFPRJ-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H17N5O2S/c16-20-19-12-6-3-5-10(8-12)15-7-2-1-4-11(15)9-23-13(18-15)17-14(21)22/h3,5-6,8,11H,1-2,4,7,9H2,(H,17,18)(H,21,22)/t11?,15-/m1/s1.
What are the key properties of [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid?
[(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid has a molecular weight of 331.40 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-8a-(3-azidophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid is sourced from PubChem (CID 122658626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).