sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate

C16H9ClNNaO2S — CID 141176189

IUPACsodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.[Na+]
InChIInChI=1S/C16H10ClNO2S.Na/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13;/h1-9H,(H,19,20);/q;+1/p-1
InChIKeyDTTNPTOEMXOKJQ-UHFFFAOYSA-M
MW337.76 g/mol
LogP0.20
Rot. Bonds2

About sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate

sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate (PubChem CID 141176189) has the molecular formula C16H9ClNNaO2S and a molecular weight of 337.76 g/mol. Its IUPAC name is sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Namesodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
PubChem CID141176189
Molecular FormulaC16H9ClNNaO2S
Molecular Weight337.76 g/mol
Exact Mass336.99
IUPAC Namesodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.[Na+]
InChIInChI=1S/C16H10ClNO2S.Na/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13;/h1-9H,(H,19,20);/q;+1/p-1
InChIKeyDTTNPTOEMXOKJQ-UHFFFAOYSA-M
XLogP0.20
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Chlorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 367362
4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 78590739
Sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176191
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
4-(4-Chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737158
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996753
(2R)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7996754
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7996756
(2S)-4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7996757

Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate (CID 141176189) is sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate is O=C([O-])C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.[Na+].
What is the InChIKey of sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The InChIKey is DTTNPTOEMXOKJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10ClNO2S.Na/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13;/h1-9H,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 141176189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).