sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate

C16H10NNaO2S — CID 141176191

IUPACsodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1=CC(c2ccccc2)=Nc2ccccc2S1.[Na+]
InChIInChI=1S/C16H11NO2S.Na/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/p-1
InChIKeyGFJCWUKPRFFBCV-UHFFFAOYSA-M
MW303.32 g/mol
LogP-0.45
Rot. Bonds2

About sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate

sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate (PubChem CID 141176191) has the molecular formula C16H10NNaO2S and a molecular weight of 303.32 g/mol. Its IUPAC name is sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Namesodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
PubChem CID141176191
Molecular FormulaC16H10NNaO2S
Molecular Weight303.32 g/mol
Exact Mass303.03
IUPAC Namesodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1=CC(c2ccccc2)=Nc2ccccc2S1.[Na+]
InChIInChI=1S/C16H11NO2S.Na/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/p-1
InChIKeyGFJCWUKPRFFBCV-UHFFFAOYSA-M
XLogP-0.45
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
Sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176189
4-Phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 141176192
Ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176199
Ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176200
Sodium;hydride;4-phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 174570750
(2R)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 6935797
(2S)-4-phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 6935798
benzo[b][1,4]benzothiazepin-6-amine;(E)-but-2-enedioic acid
CID 44158773
benzo[b][1,4]benzothiazepin-6-amine;(Z)-but-2-enedioic acid
CID 44158774
4-(4-Chlorophenyl)-1,5-benzothiazepine-2-carboxylic acid
CID 141176190

Frequently Asked Questions

What is the IUPAC name of sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate (CID 141176191) is sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate is O=C([O-])C1=CC(c2ccccc2)=Nc2ccccc2S1.[Na+].
What is the InChIKey of sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate?
The InChIKey is GFJCWUKPRFFBCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11NO2S.Na/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/p-1.
What are the key properties of sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate?
sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate has a molecular weight of 303.32 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 141176191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).