[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

C30H23BrN4OS — CID 4921980

IUPAC[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESCCC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C30H23BrN4OS/c1-2-27-25-15-9-10-16-26(25)30(34(32-27)23-13-7-4-8-14-23)35(24-19-17-22(31)18-20-24)33-29(37-30)28(36)21-11-5-3-6-12-21/h3-20H,2H2,1H3
InChIKeyRAWDVDPSVSWUBX-UHFFFAOYSA-N
MW567.51 g/mol
LogP7.64
Rot. Bonds5

About [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone

[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (PubChem CID 4921980) has the molecular formula C30H23BrN4OS and a molecular weight of 567.51 g/mol. Its IUPAC name is [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
PubChem CID4921980
Molecular FormulaC30H23BrN4OS
Molecular Weight567.51 g/mol
Exact Mass566.08
IUPAC Name[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone
SMILESCCC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C30H23BrN4OS/c1-2-27-25-15-9-10-16-26(25)30(34(32-27)23-13-7-4-8-14-23)35(24-19-17-22(31)18-20-24)33-29(37-30)28(36)21-11-5-3-6-12-21/h3-20H,2H2,1H3
InChIKeyRAWDVDPSVSWUBX-UHFFFAOYSA-N
XLogP7.64
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The IUPAC name of [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone (CID 4921980) is [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The canonical SMILES for [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is CCC1=NN(c2ccccc2)C2(SC(C(=O)c3ccccc3)=NN2c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
The InChIKey is RAWDVDPSVSWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23BrN4OS/c1-2-27-25-15-9-10-16-26(25)30(34(32-27)23-13-7-4-8-14-23)35(24-19-17-22(31)18-20-24)33-29(37-30)28(36)21-11-5-3-6-12-21/h3-20H,2H2,1H3.
What are the key properties of [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone?
[4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone has a molecular weight of 567.51 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-4'-ethyl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]-phenylmethanone is sourced from PubChem (CID 4921980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).