[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium

C24H21Cl2F3N7O2S+ — CID 170755824

IUPAC[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium
SMILES[H]/N=C(\OC(=[NH2+])Cc1ccc(Cl)c(Cl)c1)C1CN(C(=O)c2cncs2)CC12CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19(30)38-20(31)15-8-35(21(37)18-7-32-12-39-18)9-23(15)10-36(11-23)22-33-5-14(6-34-22)24(27,28)29/h1-3,5-7,12,15,30-31H,4,8-11H2/p+1/b30-19?,31-20-
InChIKeySRDDOWZPCRRAEU-PSWHIXITSA-O
MW599.45 g/mol
LogP3.23
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium

[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium (PubChem CID 170755824) has the molecular formula C24H21Cl2F3N7O2S+ and a molecular weight of 599.45 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium
PubChem CID170755824
Molecular FormulaC24H21Cl2F3N7O2S+
Molecular Weight599.45 g/mol
Exact Mass598.08
IUPAC Name[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium
SMILES[H]/N=C(\OC(=[NH2+])Cc1ccc(Cl)c(Cl)c1)C1CN(C(=O)c2cncs2)CC12CN(c1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C24H20Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19(30)38-20(31)15-8-35(21(37)18-7-32-12-39-18)9-23(15)10-36(11-23)22-33-5-14(6-34-22)24(27,28)29/h1-3,5-7,12,15,30-31H,4,8-11H2/p+1/b30-19?,31-20-
InChIKeySRDDOWZPCRRAEU-PSWHIXITSA-O
XLogP3.23
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium?
The IUPAC name of [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium (CID 170755824) is [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium?
The canonical SMILES for [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium is [H]/N=C(\OC(=[NH2+])Cc1ccc(Cl)c(Cl)c1)C1CN(C(=O)c2cncs2)CC12CN(c1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium?
The InChIKey is SRDDOWZPCRRAEU-PSWHIXITSA-O. The full InChI is InChI=1S/C24H20Cl2F3N7O2S/c25-16-2-1-13(3-17(16)26)4-19(30)38-20(31)15-8-35(21(37)18-7-32-12-39-18)9-23(15)10-36(11-23)22-33-5-14(6-34-22)24(27,28)29/h1-3,5-7,12,15,30-31H,4,8-11H2/p+1/b30-19?,31-20-.
What are the key properties of [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium?
[2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium has a molecular weight of 599.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-1-[7-(1,3-thiazole-5-carbonyl)-2-[5-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[3.4]octane-5-carboximidoyl]oxyethylidene]azanium is sourced from PubChem (CID 170755824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).