2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C25H25N3O3S — CID 16756126

IUPAC2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESO=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11)
InChIKeyADNXJZMHACHVEJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.94
Rot. Bonds2

About 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 16756126) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID16756126
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESO=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11)
InChIKeyADNXJZMHACHVEJ-UHFFFAOYSA-N
XLogP3.94
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 16756126) is 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is O=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is ADNXJZMHACHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11).
What are the key properties of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 447.56 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 16756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).