4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol

C21H17NO3S — CID 136700365

IUPAC4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
SMILESOc1ccc(C2CC(c3ccc(O)cc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H17NO3S/c23-14-7-5-13(6-8-14)21-12-18(16-10-9-15(24)11-19(16)25)22-17-3-1-2-4-20(17)26-21/h1-11,21,23-25H,12H2
InChIKeyBTHREUULTBNDAM-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.16
Rot. Bonds2

About 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol

4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol (PubChem CID 136700365) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
PubChem CID136700365
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
SMILESOc1ccc(C2CC(c3ccc(O)cc3O)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H17NO3S/c23-14-7-5-13(6-8-14)21-12-18(16-10-9-15(24)11-19(16)25)22-17-3-1-2-4-20(17)26-21/h1-11,21,23-25H,12H2
InChIKeyBTHREUULTBNDAM-UHFFFAOYSA-N
XLogP5.16
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728676
2-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 2728675
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151
2-[2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 2728681
2-[(2S)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methoxyphenol
CID 135748153
4-[2-(3-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453123
6-[(2S)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-[(2R)-2-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 135466905
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276
3-methoxy-2-[(2R)-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748138

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol (CID 136700365) is 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol is Oc1ccc(C2CC(c3ccc(O)cc3O)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol?
The InChIKey is BTHREUULTBNDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c23-14-7-5-13(6-8-14)21-12-18(16-10-9-15(24)11-19(16)25)22-17-3-1-2-4-20(17)26-21/h1-11,21,23-25H,12H2.
What are the key properties of 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol?
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol has a molecular weight of 363.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol is sourced from PubChem (CID 136700365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).