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

C21H16ClNOS — CID 135748146

IUPAC4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H16ClNOS/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/t21-/m0/s1
InChIKeyRJSHIIMXIGGILA-NRFANRHFSA-N
MW365.89 g/mol
LogP6.40
Rot. Bonds2

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

4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (PubChem CID 135748146) has the molecular formula C21H16ClNOS and a molecular weight of 365.89 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
PubChem CID135748146
Molecular FormulaC21H16ClNOS
Molecular Weight365.89 g/mol
Exact Mass365.06
IUPAC Name4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H16ClNOS/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/t21-/m0/s1
InChIKeyRJSHIIMXIGGILA-NRFANRHFSA-N
XLogP6.40
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
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
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
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-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
(2R)-2-(4-chlorophenyl)-4-(furan-2-yl)-2,3-dihydro-1,5-benzothiazepine
CID 722320
4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135405250
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
(2R)-N,4-bis(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxamide
CID 27331968

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol (CID 135748146) is 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is Oc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is RJSHIIMXIGGILA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16ClNOS/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/t21-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol?
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 365.89 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 135748146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).