butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

C24H22ClN3O3S — CID 136725269

IUPACbutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-
InChIKeyBGWDLUOCCJPJCB-ROMGYVFFSA-N
MW467.98 g/mol
LogP6.19
Rot. Bonds7

About butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate

butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (PubChem CID 136725269) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
PubChem CID136725269
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Namebutyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-
InChIKeyBGWDLUOCCJPJCB-ROMGYVFFSA-N
XLogP6.19
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
propan-2-yl 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136725265
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol
CID 136725293
1-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725188
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725862
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The IUPAC name of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate (CID 136725269) is butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
The InChIKey is BGWDLUOCCJPJCB-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-2-3-12-31-24(30)16-6-10-18(11-7-16)28-13-20(29)21(22(28)26)23-27-19(14-32-23)15-4-8-17(25)9-5-15/h4-11,14,26,29H,2-3,12-13H2,1H3/b26-22-.
What are the key properties of butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate?
butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate has a molecular weight of 467.98 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136725269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).