2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C29H25N3O4S — CID 2429190

IUPAC2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H25N3O4S/c33-26(19-31-29(34)23-15-7-8-17-25(23)37(31,35)36)32-28(21-12-5-2-6-13-21)24-16-9-14-22(27(24)30-32)18-20-10-3-1-4-11-20/h1-8,10-13,15,17-18,28,30H,9,14,16,19H2/b22-18+/t28-/m0/s1
InChIKeyHXEFULQTUBJDSE-MQJKTTPVSA-N
MW511.60 g/mol
LogP4.44
Rot. Bonds4

About 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2429190) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2429190
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H25N3O4S/c33-26(19-31-29(34)23-15-7-8-17-25(23)37(31,35)36)32-28(21-12-5-2-6-13-21)24-16-9-14-22(27(24)30-32)18-20-10-3-1-4-11-20/h1-8,10-13,15,17-18,28,30H,9,14,16,19H2/b22-18+/t28-/m0/s1
InChIKeyHXEFULQTUBJDSE-MQJKTTPVSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2429190) is 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1NC2=C(CCC/C2=C\c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HXEFULQTUBJDSE-MQJKTTPVSA-N. The full InChI is InChI=1S/C29H25N3O4S/c33-26(19-31-29(34)23-15-7-8-17-25(23)37(31,35)36)32-28(21-12-5-2-6-13-21)24-16-9-14-22(27(24)30-32)18-20-10-3-1-4-11-20/h1-8,10-13,15,17-18,28,30H,9,14,16,19H2/b22-18+/t28-/m0/s1.
What are the key properties of 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 511.60 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S,7E)-7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2429190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).