5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol

C19H21N3O3S — CID 135906148

IUPAC5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H21N3O3S/c1-24-13-6-4-12(5-7-13)15-11-26-19(21-15)17-16(23)10-22(18(17)20)9-14-3-2-8-25-14/h4-7,11,14,20,23H,2-3,8-10H2,1H3/b20-18-/t14-/m0/s1
InChIKeyWERUGOXAQOFJSP-DPHDRGAJSA-N
MW371.46 g/mol
LogP3.56
Rot. Bonds5

About 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol

5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol (PubChem CID 135906148) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
PubChem CID135906148
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1C[C@@H]1CCCO1
InChIInChI=1S/C19H21N3O3S/c1-24-13-6-4-12(5-7-13)15-11-26-19(21-15)17-16(23)10-22(18(17)20)9-14-3-2-8-25-14/h4-7,11,14,20,23H,2-3,8-10H2,1H3/b20-18-/t14-/m0/s1
InChIKeyWERUGOXAQOFJSP-DPHDRGAJSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.56
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

5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135452249
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-3-ol
CID 135652966
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135654109
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869055
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136731550
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136725220
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(cyclohexylmethyl)-5-imino-2H-pyrrol-3-ol
CID 135869086
5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908

Frequently Asked Questions

What is the IUPAC name of 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol (CID 135906148) is 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(OC)cc3)cs2)=C(O)CN1C[C@@H]1CCCO1.
What is the InChIKey of 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The InChIKey is WERUGOXAQOFJSP-DPHDRGAJSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-24-13-6-4-12(5-7-13)15-11-26-19(21-15)17-16(23)10-22(18(17)20)9-14-3-2-8-25-14/h4-7,11,14,20,23H,2-3,8-10H2,1H3/b20-18-/t14-/m0/s1.
What are the key properties of 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol has a molecular weight of 371.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135906148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).