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

C18H14ClNO2S — CID 141176199

IUPACethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H14ClNO2S/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
InChIKeyGZMMBNCRQOJUGA-UHFFFAOYSA-N
MW343.84 g/mol
LogP5.01
Rot. Bonds3

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

ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate (PubChem CID 141176199) has the molecular formula C18H14ClNO2S and a molecular weight of 343.84 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
PubChem CID141176199
Molecular FormulaC18H14ClNO2S
Molecular Weight343.84 g/mol
Exact Mass343.04
IUPAC Nameethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1
InChIInChI=1S/C18H14ClNO2S/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
InChIKeyGZMMBNCRQOJUGA-UHFFFAOYSA-N
XLogP5.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
CID 58388790
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
CID 134845997
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 4-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 44515223
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate (CID 141176199) is ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate is CCOC(=O)C1=CC(c2ccc(Cl)cc2)=Nc2ccccc2S1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
The InChIKey is GZMMBNCRQOJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO2S/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-chlorophenyl)-1,5-benzothiazepine-2-carboxylate?
ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate has a molecular weight of 343.84 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate is sourced from PubChem (CID 141176199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).