2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium

C19H24ClN4OS+ — CID 135723785

IUPAC2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CC[NH+](CC)CC
InChIInChI=1S/C19H23ClN4OS/c1-3-23(4-2)9-10-24-11-16(25)17(18(24)21)19-22-15(12-26-19)13-5-7-14(20)8-6-13/h5-8,12,21,25H,3-4,9-11H2,1-2H3/p+1/b21-18-
InChIKeyNIOKLBPYEXLZSR-UZYVYHOESA-O
MW391.95 g/mol
LogP2.95
Rot. Bonds7

About 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium

2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium (PubChem CID 135723785) has the molecular formula C19H24ClN4OS+ and a molecular weight of 391.95 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
PubChem CID135723785
Molecular FormulaC19H24ClN4OS+
Molecular Weight391.95 g/mol
Exact Mass391.14
IUPAC Name2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CC[NH+](CC)CC
InChIInChI=1S/C19H23ClN4OS/c1-3-23(4-2)9-10-24-11-16(25)17(18(24)21)19-22-15(12-26-19)13-5-7-14(20)8-6-13/h5-8,12,21,25H,3-4,9-11H2,1-2H3/p+1/b21-18-
InChIKeyNIOKLBPYEXLZSR-UZYVYHOESA-O
XLogP2.95
TPSA64.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135653047
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol
CID 135636989
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-(4-chlorophenyl)-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 135637000
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-propoxyphenyl)-2H-pyrrol-3-ol
CID 136725293
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
2-[[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]acetaldehyde
CID 135504856
1-(3-imidazol-1-ylpropyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135416502
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
1-(cyclohexylmethyl)-4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium (CID 135723785) is 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CC[NH+](CC)CC.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium?
The InChIKey is NIOKLBPYEXLZSR-UZYVYHOESA-O. The full InChI is InChI=1S/C19H23ClN4OS/c1-3-23(4-2)9-10-24-11-16(25)17(18(24)21)19-22-15(12-26-19)13-5-7-14(20)8-6-13/h5-8,12,21,25H,3-4,9-11H2,1-2H3/p+1/b21-18-.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium?
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium has a molecular weight of 391.95 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 135723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).