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

C30H25BrN6O2S — CID 23850386

IUPAC3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccccc3Br)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21
InChIInChI=1S/C30H25BrN6O2S/c1-4-35-24-17-11-9-15-22(24)27(28(35)38)33-36-25(21-14-8-10-16-23(21)31)18-40-30(36)32-26-19(2)34(3)37(29(26)39)20-12-6-5-7-13-20/h5-18H,4H2,1-3H3/b32-30-,33-27?
InChIKeyZVLINIYHNVCRFH-ODKXTABYSA-N
MW613.54 g/mol
LogP5.63
Rot. Bonds5

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

3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one (PubChem CID 23850386) has the molecular formula C30H25BrN6O2S and a molecular weight of 613.54 g/mol. Its IUPAC name is 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one.

Molecular Properties

Compound Name3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
PubChem CID23850386
Molecular FormulaC30H25BrN6O2S
Molecular Weight613.54 g/mol
Exact Mass612.09
IUPAC Name3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccccc3Br)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21
InChIInChI=1S/C30H25BrN6O2S/c1-4-35-24-17-11-9-15-22(24)27(28(35)38)33-36-25(21-14-8-10-16-23(21)31)18-40-30(36)32-26-19(2)34(3)37(29(26)39)20-12-6-5-7-13-20/h5-18H,4H2,1-3H3/b32-30-,33-27?
InChIKeyZVLINIYHNVCRFH-ODKXTABYSA-N
XLogP5.63
TPSA76.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1-Butyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 6519189
(2Z)-2-(2-Oxo-1-propyl-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-(1,3)thiazolo(3,2-B)(1,2,4)triazine-3,7(2H)-dione
CID 2139188
(2Z)-2-(1-Ethyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-B][1,2,4]triazine-3,7(2H)-dione
CID 2139189
2-[5-Bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500622
6-Benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500623
2-[5-Bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500834
6-Benzyl-2-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4500835
(2Z)-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804756
(2Z)-6-benzyl-2-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804757
(2Z)-2-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804764
(2Z)-6-benzyl-2-[5-bromo-1-[(2-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 18804765
3-[[4-(2-Fluorophenyl)-2-phenylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
CID 23738052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The IUPAC name of 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one (CID 23850386) is 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one.
What is the SMILES notation for 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The canonical SMILES for 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one is CCN1C(=O)C(=Nn2c(-c3ccccc3Br)cs/c2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21.
What is the InChIKey of 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
The InChIKey is ZVLINIYHNVCRFH-ODKXTABYSA-N. The full InChI is InChI=1S/C30H25BrN6O2S/c1-4-35-24-17-11-9-15-22(24)27(28(35)38)33-36-25(21-14-8-10-16-23(21)31)18-40-30(36)32-26-19(2)34(3)37(29(26)39)20-12-6-5-7-13-20/h5-18H,4H2,1-3H3/b32-30-,33-27?.
What are the key properties of 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one?
3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one has a molecular weight of 613.54 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-ethylindol-2-one is sourced from PubChem (CID 23850386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).