ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate

C18H14FNO2S — CID 141176197

IUPACethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H14FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-11H,2H2,1H3
InChIKeySVWOMMCOOCCBIG-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.50
Rot. Bonds3

About ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate

ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate (PubChem CID 141176197) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
PubChem CID141176197
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Nameethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(F)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H14FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-11H,2H2,1H3
InChIKeySVWOMMCOOCCBIG-UHFFFAOYSA-N
XLogP4.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2E)-4,4,4-trifluoro-2-[(4-methylphenyl)sulfanyl-phenylmethylidene]-3-phenyliminobutanoate
CID 139037792
2-(Diethoxymethyl)-4-phenyl-1,5-benzothiazepine
CID 85713551
Methyl 2-[3-[(4-fluorophenyl)methoxy]-1,4-benzothiazin-2-ylidene]acetate
CID 3291774
Ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 73057268
Sodium 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176191
4-Phenyl-1,5-benzothiazepine-2-carboxylic acid
CID 141176192
Ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate
CID 141176196
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
ethyl (E)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate
CID 12856349
ethyl (Z)-3-(2-aminophenyl)sulfanyl-3-phenylprop-2-enoate
CID 12856350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate (CID 141176197) is ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate is CCOC(=O)C1=CC(c2ccc(F)cc2)=Nc2ccccc2S1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate?
The InChIKey is SVWOMMCOOCCBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c1-2-22-18(21)17-11-15(12-7-9-13(19)10-8-12)20-14-5-3-4-6-16(14)23-17/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate?
ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 141176197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).