1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C31H29N5OS2 — CID 23738687

IUPAC1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1Nc1nnc(SCC(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)s1
InChIInChI=1S/C31H29N5OS2/c1-21-11-8-9-18-26(21)32-30-33-34-31(39-30)38-20-27(37)36-29(23-14-6-3-7-15-23)25-17-10-16-24(28(25)35-36)19-22-12-4-2-5-13-22/h2-9,11-15,18-19,25,29H,10,16-17,20H2,1H3,(H,32,33)
InChIKeyDFUAMHBNBXQMBF-UHFFFAOYSA-N
MW551.74 g/mol
LogP7.51
Rot. Bonds7

About 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 23738687) has the molecular formula C31H29N5OS2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID23738687
Molecular FormulaC31H29N5OS2
Molecular Weight551.74 g/mol
Exact Mass551.18
IUPAC Name1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1Nc1nnc(SCC(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)s1
InChIInChI=1S/C31H29N5OS2/c1-21-11-8-9-18-26(21)32-30-33-34-31(39-30)38-20-27(37)36-29(23-14-6-3-7-15-23)25-17-10-16-24(28(25)35-36)19-22-12-4-2-5-13-22/h2-9,11-15,18-19,25,29H,10,16-17,20H2,1H3,(H,32,33)
InChIKeyDFUAMHBNBXQMBF-UHFFFAOYSA-N
XLogP7.51
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

[2-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-oxoethyl] 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 3525465
1-(azocan-1-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9483610
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 7837970
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
(7Z)-7-benzylidene-N,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 6379895
3,3-dimethyl-1-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2340804
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]acetamide
CID 11934468
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2585654
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 23738687) is 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1Nc1nnc(SCC(=O)N2N=C3C(=Cc4ccccc4)CCCC3C2c2ccccc2)s1.
What is the InChIKey of 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DFUAMHBNBXQMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5OS2/c1-21-11-8-9-18-26(21)32-30-33-34-31(39-30)38-20-27(37)36-29(23-14-6-3-7-15-23)25-17-10-16-24(28(25)35-36)19-22-12-4-2-5-13-22/h2-9,11-15,18-19,25,29H,10,16-17,20H2,1H3,(H,32,33).
What are the key properties of 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 551.74 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 23738687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).