(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine

C34H21N3O2S — CID 52941082

IUPAC(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine
SMILESC(=C1\Sc2ccccc2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C34H21N3O2S/c1-2-12-25(13-3-1)37-21-24(33(36-37)29-18-22-10-4-7-15-27(22)38-29)20-32-34(35-26-14-6-9-17-31(26)40-32)30-19-23-11-5-8-16-28(23)39-30/h1-21H/b32-20-
InChIKeyDBSIOMDRTAVYDN-RGXNXFOYSA-N
MW535.63 g/mol
LogP9.30
Rot. Bonds4

About (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine

(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine (PubChem CID 52941082) has the molecular formula C34H21N3O2S and a molecular weight of 535.63 g/mol. Its IUPAC name is (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine.

Molecular Properties

Compound Name(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine
PubChem CID52941082
Molecular FormulaC34H21N3O2S
Molecular Weight535.63 g/mol
Exact Mass535.14
IUPAC Name(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine
SMILESC(=C1\Sc2ccccc2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C34H21N3O2S/c1-2-12-25(13-3-1)37-21-24(33(36-37)29-18-22-10-4-7-15-27(22)38-29)20-32-34(35-26-14-6-9-17-31(26)40-32)30-19-23-11-5-8-16-28(23)39-30/h1-21H/b32-20-
InChIKeyDBSIOMDRTAVYDN-RGXNXFOYSA-N
XLogP9.30
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine?
The IUPAC name of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine (CID 52941082) is (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine.
What is the SMILES notation for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine?
The canonical SMILES for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine is C(=C1\Sc2ccccc2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine?
The InChIKey is DBSIOMDRTAVYDN-RGXNXFOYSA-N. The full InChI is InChI=1S/C34H21N3O2S/c1-2-12-25(13-3-1)37-21-24(33(36-37)29-18-22-10-4-7-15-27(22)38-29)20-32-34(35-26-14-6-9-17-31(26)40-32)30-19-23-11-5-8-16-28(23)39-30/h1-21H/b32-20-.
What are the key properties of (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine?
(2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine has a molecular weight of 535.63 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(1-benzofuran-2-yl)-2-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,4-benzothiazine is sourced from PubChem (CID 52941082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).