4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

C21H16BrNOS — CID 141453116

IUPAC4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3SC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H16BrNOS/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2
InChIKeyNYRCZXNIYHQDGT-UHFFFAOYSA-N
MW410.34 g/mol
LogP6.51
Rot. Bonds2

About 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol

4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 141453116) has the molecular formula C21H16BrNOS and a molecular weight of 410.34 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID141453116
Molecular FormulaC21H16BrNOS
Molecular Weight410.34 g/mol
Exact Mass409.01
IUPAC Name4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3SC(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H16BrNOS/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2
InChIKeyNYRCZXNIYHQDGT-UHFFFAOYSA-N
XLogP6.51
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
4-[2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453123
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)
CID 139234494
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135405250
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 141453116) is 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccc(C2=Nc3ccccc3SC(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is NYRCZXNIYHQDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNOS/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2.
What are the key properties of 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 410.34 g/mol, XLogP of 6.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 141453116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).