1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

C26H25N3OS — CID 46859244

IUPAC1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C26H25N3OS/c1-17-25(18(2)30)31-26(27-17)29-24(20-12-7-4-8-13-20)22-15-9-14-21(23(22)28-29)16-19-10-5-3-6-11-19/h3-8,10-13,16,22,24H,9,14-15H2,1-2H3/b21-16-
InChIKeyLWCCFKSLVJUWCE-PGMHBOJBSA-N
MW427.57 g/mol
LogP6.46
Rot. Bonds4

About 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 46859244) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID46859244
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C
InChIInChI=1S/C26H25N3OS/c1-17-25(18(2)30)31-26(27-17)29-24(20-12-7-4-8-13-20)22-15-9-14-21(23(22)28-29)16-19-10-5-3-6-11-19/h3-8,10-13,16,22,24H,9,14-15H2,1-2H3/b21-16-
InChIKeyLWCCFKSLVJUWCE-PGMHBOJBSA-N
XLogP6.46
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 46859244) is 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(N2N=C3/C(=C\c4ccccc4)CCCC3C2c2ccccc2)nc1C.
What is the InChIKey of 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is LWCCFKSLVJUWCE-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-17-25(18(2)30)31-26(27-17)29-24(20-12-7-4-8-13-20)22-15-9-14-21(23(22)28-29)16-19-10-5-3-6-11-19/h3-8,10-13,16,22,24H,9,14-15H2,1-2H3/b21-16-.
What are the key properties of 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 427.57 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 46859244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).