4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate

C16H11ClNO2S- — CID 78590739

IUPAC4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1
InChIKeyKDHATOHQYYFMNE-UHFFFAOYSA-M
MW316.79 g/mol
LogP3.08
Rot. Bonds2

About 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate

4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (PubChem CID 78590739) has the molecular formula C16H11ClNO2S- and a molecular weight of 316.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
PubChem CID78590739
Molecular FormulaC16H11ClNO2S-
Molecular Weight316.79 g/mol
Exact Mass316.02
IUPAC Name4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
SMILESO=C([O-])C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1
InChIKeyKDHATOHQYYFMNE-UHFFFAOYSA-M
XLogP3.08
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-Chloro-phenyl)-2,3-dihydro-benzo[b][1,4]thiazepin-4-yl]-4-hydroxy-6-methyl-pyran-2-one
CID 135400389
4-Phenyl-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 3268137
8-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 12026694
6-Chloro-4-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 44446049
8-Fluoro-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 367309
8-Fluoro-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 393916
(R*)-3-Ethoxycarbonyl-2-(4-methylphenyl)-3,5-dihydro-4,1-benzothiazepine
CID 139197561
Ethyl 3-phenyl-2h-benzo[b][1,4]thiazine-2-carboxylate
CID 164888413
4-Phenyl-2,3-dihydro-1,5-benzothiazepin-5-ium-2-carboxylate
CID 3268136
4-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 4737159
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 7109740
(2R)-4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylic acid
CID 7109741

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate (CID 78590739) is 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is O=C([O-])C1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
The InChIKey is KDHATOHQYYFMNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClNO2S/c17-11-7-5-10(6-8-11)13-9-15(16(19)20)21-14-4-2-1-3-12(14)18-13/h1-8,15H,9H2,(H,19,20)/p-1.
What are the key properties of 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate?
4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate has a molecular weight of 316.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 78590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).