4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C26H21BrN4OS — CID 171378575

IUPAC4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21BrN4OS/c1-18-24(25(32)31(29(18)2)22-11-7-4-8-12-22)30-23(19-13-15-20(27)16-14-19)17-33-26(30)28-21-9-5-3-6-10-21/h3-17H,1-2H3/b28-26-
InChIKeyWHFBWYFJWAZUEF-SGEDCAFJSA-N
MW517.45 g/mol
LogP6.00
Rot. Bonds4

About 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 171378575) has the molecular formula C26H21BrN4OS and a molecular weight of 517.45 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID171378575
Molecular FormulaC26H21BrN4OS
Molecular Weight517.45 g/mol
Exact Mass516.06
IUPAC Name4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H21BrN4OS/c1-18-24(25(32)31(29(18)2)22-11-7-4-8-12-22)30-23(19-13-15-20(27)16-14-19)17-33-26(30)28-21-9-5-3-6-10-21/h3-17H,1-2H3/b28-26-
InChIKeyWHFBWYFJWAZUEF-SGEDCAFJSA-N
XLogP6.00
TPSA44.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 171378575) is 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WHFBWYFJWAZUEF-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H21BrN4OS/c1-18-24(25(32)31(29(18)2)22-11-7-4-8-12-22)30-23(19-13-15-20(27)16-14-19)17-33-26(30)28-21-9-5-3-6-10-21/h3-17H,1-2H3/b28-26-.
What are the key properties of 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 517.45 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 171378575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).