4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine

C23H17Cl2N7S — CID 166436126

IUPAC4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCc1nn(-c2ccccc2)c(-n2ccnc2)c1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H17Cl2N7S/c1-15-18(22(31-10-9-26-14-31)32(30-15)17-5-3-2-4-6-17)12-27-29-23-28-21(13-33-23)16-7-8-19(24)20(25)11-16/h2-14H,1H3,(H,28,29)/b27-12+
InChIKeyJWZKSGDWHCCZEB-KKMKTNMSSA-N
MW494.41 g/mol
LogP6.24
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine

4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 166436126) has the molecular formula C23H17Cl2N7S and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID166436126
Molecular FormulaC23H17Cl2N7S
Molecular Weight494.41 g/mol
Exact Mass493.06
IUPAC Name4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine
SMILESCc1nn(-c2ccccc2)c(-n2ccnc2)c1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C23H17Cl2N7S/c1-15-18(22(31-10-9-26-14-31)32(30-15)17-5-3-2-4-6-17)12-27-29-23-28-21(13-33-23)16-7-8-19(24)20(25)11-16/h2-14H,1H3,(H,28,29)/b27-12+
InChIKeyJWZKSGDWHCCZEB-KKMKTNMSSA-N
XLogP6.24
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine (CID 166436126) is 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine is Cc1nn(-c2ccccc2)c(-n2ccnc2)c1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is JWZKSGDWHCCZEB-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H17Cl2N7S/c1-15-18(22(31-10-9-26-14-31)32(30-15)17-5-3-2-4-6-17)12-27-29-23-28-21(13-33-23)16-7-8-19(24)20(25)11-16/h2-14H,1H3,(H,28,29)/b27-12+.
What are the key properties of 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine?
4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 494.41 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[(E)-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 166436126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).