(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one

C28H19Cl2N3OS — CID 5351382

IUPAC(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H19Cl2N3OS/c1-18-27(26(34)15-13-19-12-14-22(29)23(30)16-19)35-28(31-18)33-25(21-10-6-3-7-11-21)17-24(32-33)20-8-4-2-5-9-20/h2-17H,1H3/b15-13+
InChIKeyGDGXJFJBRMKYDL-FYWRMAATSA-N
MW516.45 g/mol
LogP8.17
Rot. Bonds6

About (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one

(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 5351382) has the molecular formula C28H19Cl2N3OS and a molecular weight of 516.45 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID5351382
Molecular FormulaC28H19Cl2N3OS
Molecular Weight516.45 g/mol
Exact Mass515.06
IUPAC Name(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H19Cl2N3OS/c1-18-27(26(34)15-13-19-12-14-22(29)23(30)16-19)35-28(31-18)33-25(21-10-6-3-7-11-21)17-24(32-33)20-8-4-2-5-9-20/h2-17H,1H3/b15-13+
InChIKeyGDGXJFJBRMKYDL-FYWRMAATSA-N
XLogP8.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.45
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one (CID 5351382) is (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is GDGXJFJBRMKYDL-FYWRMAATSA-N. The full InChI is InChI=1S/C28H19Cl2N3OS/c1-18-27(26(34)15-13-19-12-14-22(29)23(30)16-19)35-28(31-18)33-25(21-10-6-3-7-11-21)17-24(32-33)20-8-4-2-5-9-20/h2-17H,1H3/b15-13+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 516.45 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 5351382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).