[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

C35H24Cl2N2OS2 — CID 98473597

IUPAC[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(N2N=C(C(=O)c3ccccc3)S[C@]23SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc23)cc1
InChIInChI=1S/C35H24Cl2N2OS2/c1-23-11-21-29(22-12-23)39-35(41-33(38-39)32(40)24-7-3-2-4-8-24)31-10-6-5-9-30(31)34(42-35,25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-22H,1H3/t35-/m1/s1
InChIKeyTZWFGAOVBUVPRH-PGUFJCEWSA-N
MW623.63 g/mol
LogP9.90
Rot. Bonds5

About [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone

[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (PubChem CID 98473597) has the molecular formula C35H24Cl2N2OS2 and a molecular weight of 623.63 g/mol. Its IUPAC name is [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
PubChem CID98473597
Molecular FormulaC35H24Cl2N2OS2
Molecular Weight623.63 g/mol
Exact Mass622.07
IUPAC Name[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
SMILESCc1ccc(N2N=C(C(=O)c3ccccc3)S[C@]23SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc23)cc1
InChIInChI=1S/C35H24Cl2N2OS2/c1-23-11-21-29(22-12-23)39-35(41-33(38-39)32(40)24-7-3-2-4-8-24)31-10-6-5-9-30(31)34(42-35,25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-22H,1H3/t35-/m1/s1
InChIKeyTZWFGAOVBUVPRH-PGUFJCEWSA-N
XLogP9.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3',3'-bis(4-methylphenyl)-4-phenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 5238177
[4-(4-bromophenyl)-3',3'-bis(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 91962596
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
[4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone
CID 90481290
1-[(5R)-4-(4-bromophenyl)-3',3'-bis(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 99674290
ethyl (5R)-3',3',4-tris(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 98309608
1-[(5S)-4-(4-bromophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 98167287
ethyl (5S)-4-(3-chlorophenyl)-3',3'-bis(4-ethylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-carboxylate
CID 124530305
2-benzoyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 4597529
1-[(5S)-4-(4-bromophenyl)-3',3'-bis(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 124530317
1-[(5R)-3',3'-bis(4-bromophenyl)-4-(2-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 40732941
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603

Frequently Asked Questions

What is the IUPAC name of [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The IUPAC name of [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone (CID 98473597) is [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone.
What is the SMILES notation for [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The canonical SMILES for [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is Cc1ccc(N2N=C(C(=O)c3ccccc3)S[C@]23SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc23)cc1.
What is the InChIKey of [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
The InChIKey is TZWFGAOVBUVPRH-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H24Cl2N2OS2/c1-23-11-21-29(22-12-23)39-35(41-33(38-39)32(40)24-7-3-2-4-8-24)31-10-6-5-9-30(31)34(42-35,25-13-17-27(36)18-14-25)26-15-19-28(37)20-16-26/h2-22H,1H3/t35-/m1/s1.
What are the key properties of [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone?
[(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone has a molecular weight of 623.63 g/mol, XLogP of 9.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3',3'-bis(4-chlorophenyl)-4-(4-methylphenyl)spiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]-phenylmethanone is sourced from PubChem (CID 98473597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).