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

C25H19ClN4OS — CID 136725294

IUPAC1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H19ClN4OS/c26-17-8-6-16(7-9-17)21-15-32-25(29-21)23-22(31)14-30(24(23)27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,15,27-28,31H,14H2/b27-24-
InChIKeyBPOKXPOZQMVCCG-PNHLSOANSA-N
MW458.97 g/mol
LogP6.97
Rot. Bonds5

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

1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136725294) has the molecular formula C25H19ClN4OS and a molecular weight of 458.97 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID136725294
Molecular FormulaC25H19ClN4OS
Molecular Weight458.97 g/mol
Exact Mass458.10
IUPAC Name1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H19ClN4OS/c26-17-8-6-16(7-9-17)21-15-32-25(29-21)23-22(31)14-30(24(23)27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,15,27-28,31H,14H2/b27-24-
InChIKeyBPOKXPOZQMVCCG-PNHLSOANSA-N
XLogP6.97
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
methyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725266
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
propan-2-yl 2-[4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136725265
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 135653066
butyl 4-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136725269

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 136725294) is 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is BPOKXPOZQMVCCG-PNHLSOANSA-N. The full InChI is InChI=1S/C25H19ClN4OS/c26-17-8-6-16(7-9-17)21-15-32-25(29-21)23-22(31)14-30(24(23)27)20-12-10-19(11-13-20)28-18-4-2-1-3-5-18/h1-13,15,27-28,31H,14H2/b27-24-.
What are the key properties of 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 458.97 g/mol, XLogP of 6.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).