(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C30H21N5O3S — CID 6515642

IUPAC(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)ccc2O1
InChIInChI=1S/C30H21N5O3S/c1-18-14-21-15-20(12-13-24(21)38-18)26-22(17-34(32-26)23-10-6-3-7-11-23)16-25-29(37)35-30(39-25)31-28(36)27(33-35)19-8-4-2-5-9-19/h2-13,15-18H,14H2,1H3/b25-16-
InChIKeyWVVMZMJTEBBBFY-XYGWBWBKSA-N
MW531.60 g/mol
LogP3.90
Rot. Bonds4

About (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6515642) has the molecular formula C30H21N5O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID6515642
Molecular FormulaC30H21N5O3S
Molecular Weight531.60 g/mol
Exact Mass531.14
IUPAC Name(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)ccc2O1
InChIInChI=1S/C30H21N5O3S/c1-18-14-21-15-20(12-13-24(21)38-18)26-22(17-34(32-26)23-10-6-3-7-11-23)16-25-29(37)35-30(39-25)31-28(36)27(33-35)19-8-4-2-5-9-19/h2-13,15-18H,14H2,1H3/b25-16-
InChIKeyWVVMZMJTEBBBFY-XYGWBWBKSA-N
XLogP3.90
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6515642) is (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)ccc2O1.
What is the InChIKey of (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is WVVMZMJTEBBBFY-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H21N5O3S/c1-18-14-21-15-20(12-13-24(21)38-18)26-22(17-34(32-26)23-10-6-3-7-11-23)16-25-29(37)35-30(39-25)31-28(36)27(33-35)19-8-4-2-5-9-19/h2-13,15-18H,14H2,1H3/b25-16-.
What are the key properties of (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 531.60 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6515642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).