(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C30H18N6O2S — CID 52944654

IUPAC(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESC(=C1\Sc2nncn2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C30H18N6O2S/c1-2-10-22(11-3-1)35-17-21(28(33-35)25-14-19-8-4-6-12-23(19)37-25)16-27-29(34-36-18-31-32-30(36)39-27)26-15-20-9-5-7-13-24(20)38-26/h1-18H/b27-16-
InChIKeyNMGWFBCBVUFBCW-YUMHPJSZSA-N
MW526.58 g/mol
LogP7.02
Rot. Bonds4

About (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 52944654) has the molecular formula C30H18N6O2S and a molecular weight of 526.58 g/mol. Its IUPAC name is (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID52944654
Molecular FormulaC30H18N6O2S
Molecular Weight526.58 g/mol
Exact Mass526.12
IUPAC Name(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESC(=C1\Sc2nncn2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C30H18N6O2S/c1-2-10-22(11-3-1)35-17-21(28(33-35)25-14-19-8-4-6-12-23(19)37-25)16-27-29(34-36-18-31-32-30(36)39-27)26-15-20-9-5-7-13-24(20)38-26/h1-18H/b27-16-
InChIKeyNMGWFBCBVUFBCW-YUMHPJSZSA-N
XLogP7.02
TPSA87.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 52944654) is (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is C(=C1\Sc2nncn2N=C1c1cc2ccccc2o1)\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is NMGWFBCBVUFBCW-YUMHPJSZSA-N. The full InChI is InChI=1S/C30H18N6O2S/c1-2-10-22(11-3-1)35-17-21(28(33-35)25-14-19-8-4-6-12-23(19)37-25)16-27-29(34-36-18-31-32-30(36)39-27)26-15-20-9-5-7-13-24(20)38-26/h1-18H/b27-16-.
What are the key properties of (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 526.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-(1-benzofuran-2-yl)-7-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 52944654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).