1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

C29H20ClN5O3S — CID 3905577

IUPAC1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C29H20ClN5O3S/c1-19(36)28-32-34(23-15-17-24(18-16-23)35(37)38)29(39-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)31-33(29)22-7-3-2-4-8-22/h2-18H,1H3
InChIKeyXXAJFFPWRNSKLM-UHFFFAOYSA-N
MW554.03 g/mol
LogP6.79
Rot. Bonds5

About 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone

1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (PubChem CID 3905577) has the molecular formula C29H20ClN5O3S and a molecular weight of 554.03 g/mol. Its IUPAC name is 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
PubChem CID3905577
Molecular FormulaC29H20ClN5O3S
Molecular Weight554.03 g/mol
Exact Mass553.10
IUPAC Name1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1
InChIInChI=1S/C29H20ClN5O3S/c1-19(36)28-32-34(23-15-17-24(18-16-23)35(37)38)29(39-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)31-33(29)22-7-3-2-4-8-22/h2-18H,1H3
InChIKeyXXAJFFPWRNSKLM-UHFFFAOYSA-N
XLogP6.79
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The IUPAC name of 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone (CID 3905577) is 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone.
What is the SMILES notation for 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The canonical SMILES for 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is CC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(S1)c1ccccc1C(c1ccc(Cl)cc1)=NN2c1ccccc1.
What is the InChIKey of 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
The InChIKey is XXAJFFPWRNSKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O3S/c1-19(36)28-32-34(23-15-17-24(18-16-23)35(37)38)29(39-28)26-10-6-5-9-25(26)27(20-11-13-21(30)14-12-20)31-33(29)22-7-3-2-4-8-22/h2-18H,1H3.
What are the key properties of 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone?
1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone has a molecular weight of 554.03 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4'-(4-chlorophenyl)-4-(4-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone is sourced from PubChem (CID 3905577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).