3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide

C37H25ClFN5O6S3 — CID 166186143

IUPAC3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=c1c2ccccc2c(/C=N/c2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cs2)c(O)n1-c1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIInChI=1S/C37H25ClFN5O6S3/c38-24-14-18-27(19-15-24)52(47,48)42-25-16-12-23(13-17-25)34-22-51-37(41-34)40-21-31-29-8-1-2-9-30(29)35(45)44(36(31)46)26-6-5-7-28(20-26)53(49,50)43-33-11-4-3-10-32(33)39/h1-22,42-43,46H/b40-21+
InChIKeyHJUXRKVCVZWXTR-VQWGYEAZSA-N
MW786.29 g/mol
LogP7.96
Rot. Bonds10

About 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide

3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide (PubChem CID 166186143) has the molecular formula C37H25ClFN5O6S3 and a molecular weight of 786.29 g/mol. Its IUPAC name is 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide
PubChem CID166186143
Molecular FormulaC37H25ClFN5O6S3
Molecular Weight786.29 g/mol
Exact Mass785.06
IUPAC Name3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide
SMILESO=c1c2ccccc2c(/C=N/c2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cs2)c(O)n1-c1cccc(S(=O)(=O)Nc2ccccc2F)c1
InChIInChI=1S/C37H25ClFN5O6S3/c38-24-14-18-27(19-15-24)52(47,48)42-25-16-12-23(13-17-25)34-22-51-37(41-34)40-21-31-29-8-1-2-9-30(29)35(45)44(36(31)46)26-6-5-7-28(20-26)53(49,50)43-33-11-4-3-10-32(33)39/h1-22,42-43,46H/b40-21+
InChIKeyHJUXRKVCVZWXTR-VQWGYEAZSA-N
XLogP7.96
TPSA159.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.29
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide with MolForge

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Related Compounds

3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
4-chloro-N-[2-[2-[(E)-(2-chlorophenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 10553008
4-chloro-N-[4-[2-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzenesulfonamide
CID 135573427
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-4-fluorobenzenesulfonamide
CID 108784162
4-(benzenesulfonamido)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 121043565
methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 4832269
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466
5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]iminomethyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135893696
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 108784171
N-(4-chlorophenyl)-4-[(2Z)-2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 137227734
N-[2-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chlorobenzenesulfonamide
CID 15865923
N-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 90626948

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide (CID 166186143) is 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide is O=c1c2ccccc2c(/C=N/c2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cs2)c(O)n1-c1cccc(S(=O)(=O)Nc2ccccc2F)c1.
What is the InChIKey of 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide?
The InChIKey is HJUXRKVCVZWXTR-VQWGYEAZSA-N. The full InChI is InChI=1S/C37H25ClFN5O6S3/c38-24-14-18-27(19-15-24)52(47,48)42-25-16-12-23(13-17-25)34-22-51-37(41-34)40-21-31-29-8-1-2-9-30(29)35(45)44(36(31)46)26-6-5-7-28(20-26)53(49,50)43-33-11-4-3-10-32(33)39/h1-22,42-43,46H/b40-21+.
What are the key properties of 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide?
3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide has a molecular weight of 786.29 g/mol, XLogP of 7.96, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 166186143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).