sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid

C16H12NNaO2S — CID 174570750

IUPACsodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1.[H-].[Na+]
InChIInChI=1S/C16H11NO2S.Na.H/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15;;/h1-10H,(H,18,19);;/q;+1;-1
InChIKeyMFBLGXBDFQYFMF-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.00
Rot. Bonds2

About sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid

sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid (PubChem CID 174570750) has the molecular formula C16H12NNaO2S and a molecular weight of 305.33 g/mol. Its IUPAC name is sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
PubChem CID174570750
Molecular FormulaC16H12NNaO2S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Namesodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
SMILESO=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1.[H-].[Na+]
InChIInChI=1S/C16H11NO2S.Na.H/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15;;/h1-10H,(H,18,19);;/q;+1;-1
InChIKeyMFBLGXBDFQYFMF-UHFFFAOYSA-N
XLogP1.00
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The IUPAC name of sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid (CID 174570750) is sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid.
What is the SMILES notation for sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The canonical SMILES for sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid is O=C(O)C1=CC(c2ccccc2)=Nc2ccccc2S1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
The InChIKey is MFBLGXBDFQYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2S.Na.H/c18-16(19)15-10-13(11-6-2-1-3-7-11)17-12-8-4-5-9-14(12)20-15;;/h1-10H,(H,18,19);;/q;+1;-1.
What are the key properties of sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid?
sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid is sourced from PubChem (CID 174570750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).