4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide

C21H20N4O3S2 — CID 136725084

IUPAC4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H20N4O3S2/c1-12-3-5-14(6-4-12)19-13(2)29-21(24-19)18-17(26)11-25(20(18)22)15-7-9-16(10-8-15)30(23,27)28/h3-10,22,26H,11H2,1-2H3,(H2,23,27,28)/b22-20-
InChIKeyLUMKFCUJPOWCPT-XDOYNYLZSA-N
MW440.55 g/mol
LogP3.84
Rot. Bonds4

About 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide

4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide (PubChem CID 136725084) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
PubChem CID136725084
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H20N4O3S2/c1-12-3-5-14(6-4-12)19-13(2)29-21(24-19)18-17(26)11-25(20(18)22)15-7-9-16(10-8-15)30(23,27)28/h3-10,22,26H,11H2,1-2H3,(H2,23,27,28)/b22-20-
InChIKeyLUMKFCUJPOWCPT-XDOYNYLZSA-N
XLogP3.84
TPSA120.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 135652812
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725047
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
5-imino-1-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725102
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
2-ethoxyethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725867
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide (CID 136725084) is 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide?
The InChIKey is LUMKFCUJPOWCPT-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12-3-5-14(6-4-12)19-13(2)29-21(24-19)18-17(26)11-25(20(18)22)15-7-9-16(10-8-15)30(23,27)28/h3-10,22,26H,11H2,1-2H3,(H2,23,27,28)/b22-20-.
What are the key properties of 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide?
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 136725084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).