(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one

C28H29N3O4S — CID 155549972

IUPAC(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(/O)c2ccccc2)N(CCCN2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C28H29N3O4S/c32-27(22-10-3-1-4-11-22)26-28(33)24-14-7-8-15-25(24)36(34,35)31(26)17-9-16-29-18-20-30(21-19-29)23-12-5-2-6-13-23/h1-8,10-15,32H,9,16-21H2/b27-26-
InChIKeyAYSJSNNPZNWHDA-RQZHXJHFSA-N
MW503.62 g/mol
LogP4.01
Rot. Bonds6

About (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one

(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one (PubChem CID 155549972) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
PubChem CID155549972
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
SMILESO=C1/C(=C(/O)c2ccccc2)N(CCCN2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C28H29N3O4S/c32-27(22-10-3-1-4-11-22)26-28(33)24-14-7-8-15-25(24)36(34,35)31(26)17-9-16-29-18-20-30(21-19-29)23-12-5-2-6-13-23/h1-8,10-15,32H,9,16-21H2/b27-26-
InChIKeyAYSJSNNPZNWHDA-RQZHXJHFSA-N
XLogP4.01
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one?
The IUPAC name of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one (CID 155549972) is (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one?
The canonical SMILES for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one is O=C1/C(=C(/O)c2ccccc2)N(CCCN2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one?
The InChIKey is AYSJSNNPZNWHDA-RQZHXJHFSA-N. The full InChI is InChI=1S/C28H29N3O4S/c32-27(22-10-3-1-4-11-22)26-28(33)24-14-7-8-15-25(24)36(34,35)31(26)17-9-16-29-18-20-30(21-19-29)23-12-5-2-6-13-23/h1-8,10-15,32H,9,16-21H2/b27-26-.
What are the key properties of (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one?
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one has a molecular weight of 503.62 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 155549972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).