1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone

C21H17N3O2S — CID 135653145

IUPAC1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(C(C)=O)c1
InChIInChI=1S/C21H17N3O2S/c1-13(25)15-8-5-9-16(10-15)24-11-18(26)19(20(24)22)21-23-17(12-27-21)14-6-3-2-4-7-14/h2-10,12,22,26H,11H2,1H3/b22-20-
InChIKeyFMZIZDZGXVNYHC-XDOYNYLZSA-N
MW375.45 g/mol
LogP4.78
Rot. Bonds4

About 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone

1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone (PubChem CID 135653145) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
PubChem CID135653145
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
SMILES[H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(C(C)=O)c1
InChIInChI=1S/C21H17N3O2S/c1-13(25)15-8-5-9-16(10-15)24-11-18(26)19(20(24)22)21-23-17(12-27-21)14-6-3-2-4-7-14/h2-10,12,22,26H,11H2,1H3/b22-20-
InChIKeyFMZIZDZGXVNYHC-XDOYNYLZSA-N
XLogP4.78
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.78
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

1-[3-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone
CID 136725593
1-(3,5-dichlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724940
1-(3-chlorophenyl)-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725397
5-imino-1-(3-phenylmethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136726022
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(2-chlorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653373
2-[4-[3-hydroxy-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]phenyl]acetic acid
CID 135534186
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 135653066
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753
4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-(3-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136725433
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluoro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135869085
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone (CID 135653145) is 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone is [H]/N=C1/C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
The InChIKey is FMZIZDZGXVNYHC-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13(25)15-8-5-9-16(10-15)24-11-18(26)19(20(24)22)21-23-17(12-27-21)14-6-3-2-4-7-14/h2-10,12,22,26H,11H2,1H3/b22-20-.
What are the key properties of 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone?
1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone has a molecular weight of 375.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 135653145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).