4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

C18H18BrN3O2S — CID 135452249

IUPAC4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C18H18BrN3O2S/c19-12-5-3-11(4-6-12)14-10-25-18(21-14)16-15(23)9-22(17(16)20)8-13-2-1-7-24-13/h3-6,10,13,20,23H,1-2,7-9H2/b20-17-
InChIKeyLLUVKQYPJCHGAO-JZJYNLBNSA-N
MW420.33 g/mol
LogP4.31
Rot. Bonds4

About 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (PubChem CID 135452249) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
PubChem CID135452249
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CC1CCCO1
InChIInChI=1S/C18H18BrN3O2S/c19-12-5-3-11(4-6-12)14-10-25-18(21-14)16-15(23)9-22(17(16)20)8-13-2-1-7-24-13/h3-6,10,13,20,23H,1-2,7-9H2/b20-17-
InChIKeyLLUVKQYPJCHGAO-JZJYNLBNSA-N
XLogP4.31
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
CID 135906148
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135653061
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135654109
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-imino-2H-pyrrol-3-ol
CID 135637092
1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869055
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 135521118
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol
CID 135636924
ethyl N-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]carbamate
CID 135475005
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785
1-cyclopentyl-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653004
1-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol (CID 135452249) is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CC1CCCO1.
What is the InChIKey of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
The InChIKey is LLUVKQYPJCHGAO-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-12-5-3-11(4-6-12)14-10-25-18(21-14)16-15(23)9-22(17(16)20)8-13-2-1-7-24-13/h3-6,10,13,20,23H,1-2,7-9H2/b20-17-.
What are the key properties of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol?
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol has a molecular weight of 420.33 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135452249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).