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

C22H21N3O3S2 — CID 136725862

IUPAC2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3cccs3)cs2)=C(O)CN1c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H21N3O3S2/c1-13(2)11-28-22(27)14-5-7-15(8-6-14)25-10-17(26)19(20(25)23)21-24-16(12-30-21)18-4-3-9-29-18/h3-9,12-13,23,26H,10-11H2,1-2H3/b23-20-
InChIKeyBUQCPFROYCCOFW-ATJXCDBQSA-N
MW439.56 g/mol
LogP5.45
Rot. Bonds6

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

2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate (PubChem CID 136725862) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
PubChem CID136725862
Molecular FormulaC22H21N3O3S2
Molecular Weight439.56 g/mol
Exact Mass439.10
IUPAC Name2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
SMILES[H]/N=C1/C(c2nc(-c3cccs3)cs2)=C(O)CN1c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H21N3O3S2/c1-13(2)11-28-22(27)14-5-7-15(8-6-14)25-10-17(26)19(20(25)23)21-24-16(12-30-21)18-4-3-9-29-18/h3-9,12-13,23,26H,10-11H2,1-2H3/b23-20-
InChIKeyBUQCPFROYCCOFW-ATJXCDBQSA-N
XLogP5.45
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
propan-2-yl 4-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398782
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 135653066
5-imino-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725739
1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 135653145
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725188
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
CID 135869050

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate (CID 136725862) is 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate is [H]/N=C1/C(c2nc(-c3cccs3)cs2)=C(O)CN1c1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
The InChIKey is BUQCPFROYCCOFW-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-13(2)11-28-22(27)14-5-7-15(8-6-14)25-10-17(26)19(20(25)23)21-24-16(12-30-21)18-4-3-9-29-18/h3-9,12-13,23,26H,10-11H2,1-2H3/b23-20-.
What are the key properties of 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate?
2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-hydroxy-5-imino-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 136725862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).