1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C34H25ClN4OS — CID 124529781

IUPAC1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2C)[C@]2(S1)c1ccccc1C(c1cccc3ccccc13)=NN2c1ccccc1
InChIInChI=1S/C34H25ClN4OS/c1-22-30(35)20-11-21-31(22)39-34(41-33(37-39)23(2)40)29-19-9-8-17-28(29)32(36-38(34)25-14-4-3-5-15-25)27-18-10-13-24-12-6-7-16-26(24)27/h3-21H,1-2H3/t34-/m0/s1
InChIKeyBVACIDGAZNPRDU-UMSFTDKQSA-N
MW573.12 g/mol
LogP8.34
Rot. Bonds4

About 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 124529781) has the molecular formula C34H25ClN4OS and a molecular weight of 573.12 g/mol. Its IUPAC name is 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID124529781
Molecular FormulaC34H25ClN4OS
Molecular Weight573.12 g/mol
Exact Mass572.14
IUPAC Name1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2cccc(Cl)c2C)[C@]2(S1)c1ccccc1C(c1cccc3ccccc13)=NN2c1ccccc1
InChIInChI=1S/C34H25ClN4OS/c1-22-30(35)20-11-21-31(22)39-34(41-33(37-39)23(2)40)29-19-9-8-17-28(29)32(36-38(34)25-14-4-3-5-15-25)27-18-10-13-24-12-6-7-16-26(24)27/h3-21H,1-2H3/t34-/m0/s1
InChIKeyBVACIDGAZNPRDU-UMSFTDKQSA-N
XLogP8.34
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,4-dichloro-3-methylphenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 91962585
1-[4'-methyl-4-(2-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4554415
(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 124529800
1-[(5S)-4-(4-bromophenyl)-2',4'-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732652
1-[4'-(4-bromophenyl)-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 4979275
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
[(5S)-4'-(4-bromophenyl)-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
CID 40732315
1-[(5S)-4-(3-chloro-2-methylphenyl)-8-(4-ethylphenyl)-10-phenyl-1-thia-3,4,9,10-tetrazaspiro[4.5]deca-2,8-dien-2-yl]ethanone
CID 41011067
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
methyl (5S)-4-(4-methoxyphenyl)-4'-methyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40852904
1-[4-(4-chlorophenyl)-3',3'-diphenylspiro[1,3,4-thiadiazole-5,1'-2-benzothiophene]-2-yl]ethanone
CID 3354380
[5-(2-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 1061681

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 124529781) is 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2cccc(Cl)c2C)[C@]2(S1)c1ccccc1C(c1cccc3ccccc13)=NN2c1ccccc1.
What is the InChIKey of 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is BVACIDGAZNPRDU-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H25ClN4OS/c1-22-30(35)20-11-21-31(22)39-34(41-33(37-39)23(2)40)29-19-9-8-17-28(29)32(36-38(34)25-14-4-3-5-15-25)27-18-10-13-24-12-6-7-16-26(24)27/h3-21H,1-2H3/t34-/m0/s1.
What are the key properties of 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 573.12 g/mol, XLogP of 8.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 124529781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).