[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone

C26H26N4O3S — CID 135637110

IUPAC[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone
SMILES[H]/N=C1\C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cc(C(=O)N2CCCCC2)ccc1OC
InChIInChI=1S/C26H26N4O3S/c1-33-22-11-10-18(26(32)29-12-6-3-7-13-29)14-20(22)30-15-21(31)23(24(30)27)25-28-19(16-34-25)17-8-4-2-5-9-17/h2,4-5,8-11,14,16,27,31H,3,6-7,12-13,15H2,1H3/b27-24+
InChIKeyKIWIQAMDFURWPO-SOYKGTTHSA-N
MW474.59 g/mol
LogP5.21
Rot. Bonds5

About [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone

[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone (PubChem CID 135637110) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone
PubChem CID135637110
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone
SMILES[H]/N=C1\C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cc(C(=O)N2CCCCC2)ccc1OC
InChIInChI=1S/C26H26N4O3S/c1-33-22-11-10-18(26(32)29-12-6-3-7-13-29)14-20(22)30-15-21(31)23(24(30)27)25-28-19(16-34-25)17-8-4-2-5-9-17/h2,4-5,8-11,14,16,27,31H,3,6-7,12-13,15H2,1H3/b27-24+
InChIKeyKIWIQAMDFURWPO-SOYKGTTHSA-N
XLogP5.21
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135653696
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
1-(5-chloro-2-methoxyphenyl)-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725536
1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 135653145
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725509
1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136768087
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653329
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466

Frequently Asked Questions

What is the IUPAC name of [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone (CID 135637110) is [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone is [H]/N=C1\C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cc(C(=O)N2CCCCC2)ccc1OC.
What is the InChIKey of [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone?
The InChIKey is KIWIQAMDFURWPO-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-33-22-11-10-18(26(32)29-12-6-3-7-13-29)14-20(22)30-15-21(31)23(24(30)27)25-28-19(16-34-25)17-8-4-2-5-9-17/h2,4-5,8-11,14,16,27,31H,3,6-7,12-13,15H2,1H3/b27-24+.
What are the key properties of [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone?
[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone has a molecular weight of 474.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]-4-methoxyphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 135637110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).