methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate

C23H21N3O3S — CID 136725371

IUPACmethyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-3-7-16(8-4-14)18-13-30-23(25-18)21-19(27)12-26(22(21)24)17-9-5-15(6-10-17)11-20(28)29-2/h3-10,13,24,27H,11-12H2,1-2H3/b24-22-
InChIKeyNCTWRHVUBAWLAE-GYHWCHFESA-N
MW419.51 g/mol
LogP4.60
Rot. Bonds5

About methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate

methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 136725371) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID136725371
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1c1ccc(CC(=O)OC)cc1
InChIInChI=1S/C23H21N3O3S/c1-14-3-7-16(8-4-14)18-13-30-23(25-18)21-19(27)12-26(22(21)24)17-9-5-15(6-10-17)11-20(28)29-2/h3-10,13,24,27H,11-12H2,1-2H3/b24-22-
InChIKeyNCTWRHVUBAWLAE-GYHWCHFESA-N
XLogP4.60
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate 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

2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
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
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
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
1-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725188
methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724194
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate (CID 136725371) is methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)cs2)=C(O)CN1c1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is NCTWRHVUBAWLAE-GYHWCHFESA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-3-7-16(8-4-14)18-13-30-23(25-18)21-19(27)12-26(22(21)24)17-9-5-15(6-10-17)11-20(28)29-2/h3-10,13,24,27H,11-12H2,1-2H3/b24-22-.
What are the key properties of methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate?
methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 419.51 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 136725371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).