4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol

C23H20ClNO2S — CID 135533276

IUPAC4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
SMILESCc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3cc(O)ccc3S2)cc1
InChIInChI=1S/C23H20ClNO2S/c1-13-3-5-15(6-4-13)23-12-19(17-11-18(24)14(2)9-21(17)27)25-20-10-16(26)7-8-22(20)28-23/h3-11,23,26-27H,12H2,1-2H3
InChIKeyFVEHJFQCGZYYBN-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.73
Rot. Bonds2

About 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol

4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol (PubChem CID 135533276) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
PubChem CID135533276
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC Name4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
SMILESCc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3cc(O)ccc3S2)cc1
InChIInChI=1S/C23H20ClNO2S/c1-13-3-5-15(6-4-13)23-12-19(17-11-18(24)14(2)9-21(17)27)25-20-10-16(26)7-8-22(20)28-23/h3-11,23,26-27H,12H2,1-2H3
InChIKeyFVEHJFQCGZYYBN-UHFFFAOYSA-N
XLogP6.73
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The IUPAC name of 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol (CID 135533276) is 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol.
What is the SMILES notation for 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The canonical SMILES for 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol is Cc1ccc(C2CC(c3cc(Cl)c(C)cc3O)=Nc3cc(O)ccc3S2)cc1.
What is the InChIKey of 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The InChIKey is FVEHJFQCGZYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c1-13-3-5-15(6-4-13)23-12-19(17-11-18(24)14(2)9-21(17)27)25-20-10-16(26)7-8-22(20)28-23/h3-11,23,26-27H,12H2,1-2H3.
What are the key properties of 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol has a molecular weight of 409.94 g/mol, XLogP of 6.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol is sourced from PubChem (CID 135533276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).