4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol

C19H21ClN4O3S3 — CID 135636989

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C19H21ClN4O3S3/c20-14-3-1-13(2-4-14)15-12-29-19(22-15)17-16(25)11-23(18(17)21)7-10-30(26,27)24-5-8-28-9-6-24/h1-4,12,21,25H,5-11H2/b21-18-
InChIKeyVTQRIYNZYUPLMF-UZYVYHOESA-N
MW485.06 g/mol
LogP3.40
Rot. Bonds6

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol (PubChem CID 135636989) has the molecular formula C19H21ClN4O3S3 and a molecular weight of 485.06 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol
PubChem CID135636989
Molecular FormulaC19H21ClN4O3S3
Molecular Weight485.06 g/mol
Exact Mass484.05
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C19H21ClN4O3S3/c20-14-3-1-13(2-4-14)15-12-29-19(22-15)17-16(25)11-23(18(17)21)7-10-30(26,27)24-5-8-28-9-6-24/h1-4,12,21,25H,5-11H2/b21-18-
InChIKeyVTQRIYNZYUPLMF-UZYVYHOESA-N
XLogP3.40
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 53.40
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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-morpholin-4-ylethyl)-2H-pyrrol-3-ol
CID 135653047
2-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 135723785
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-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136725220
2-[[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]imino]acetaldehyde
CID 135504856
4-[2-[3-hydroxy-5-imino-1-(2-phenylethyl)-2H-pyrrol-4-yl]-1,3-thiazol-4-yl]benzonitrile
CID 135888356
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294
1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
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]-1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-2H-pyrrol-3-ol
CID 135924967
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol (CID 135636989) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1CCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol?
The InChIKey is VTQRIYNZYUPLMF-UZYVYHOESA-N. The full InChI is InChI=1S/C19H21ClN4O3S3/c20-14-3-1-13(2-4-14)15-12-29-19(22-15)17-16(25)11-23(18(17)21)7-10-30(26,27)24-5-8-28-9-6-24/h1-4,12,21,25H,5-11H2/b21-18-.
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol has a molecular weight of 485.06 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(2-thiomorpholin-4-ylsulfonylethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135636989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).