4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

C21H17NO4S — CID 135400378

IUPAC4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(O)cc3)C2)c(=O)o1
InChIInChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(23)9-7-13)27-18-5-3-2-4-15(18)22-16/h2-10,19,23-24H,11H2,1H3
InChIKeyDRHQHZPGHGUKBE-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.72
Rot. Bonds2

About 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one

4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (PubChem CID 135400378) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
PubChem CID135400378
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(O)cc3)C2)c(=O)o1
InChIInChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(23)9-7-13)27-18-5-3-2-4-15(18)22-16/h2-10,19,23-24H,11H2,1H3
InChIKeyDRHQHZPGHGUKBE-UHFFFAOYSA-N
XLogP4.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one (CID 135400378) is 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is Cc1cc(O)c(C2=Nc3ccccc3SC(c3ccc(O)cc3)C2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
The InChIKey is DRHQHZPGHGUKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-12-10-17(24)20(21(25)26-12)16-11-19(13-6-8-14(23)9-7-13)27-18-5-3-2-4-15(18)22-16/h2-10,19,23-24H,11H2,1H3.
What are the key properties of 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one?
4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-methylpyran-2-one is sourced from PubChem (CID 135400378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).