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

C23H23N3OS — CID 136725047

IUPAC1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C23H23N3OS/c1-13-5-7-17(8-6-13)21-16(4)28-23(25-21)20-19(27)12-26(22(20)24)18-10-14(2)9-15(3)11-18/h5-11,24,27H,12H2,1-4H3/b24-22-
InChIKeyCSWIBGVLDJUCAS-GYHWCHFESA-N
MW389.52 g/mol
LogP5.81
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (PubChem CID 136725047) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
PubChem CID136725047
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1cc(C)cc(C)c1
InChIInChI=1S/C23H23N3OS/c1-13-5-7-17(8-6-13)21-16(4)28-23(25-21)20-19(27)12-26(22(20)24)18-10-14(2)9-15(3)11-18/h5-11,24,27H,12H2,1-4H3/b24-22-
InChIKeyCSWIBGVLDJUCAS-GYHWCHFESA-N
XLogP5.81
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylphenyl)-2H-pyrrol-3-ol
CID 136725048
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzenesulfonamide
CID 136725084
5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(4-phenoxyphenyl)-2H-pyrrol-3-ol
CID 136725100
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
butyl 4-[3-hydroxy-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]benzoate
CID 136725059
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725940
5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]-2H-pyrrol-3-ol
CID 136725881
ethyl 4-[3-hydroxy-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136725930
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-phenyl-2H-pyrrol-3-ol
CID 135653617
4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-5-imino-1-piperidin-1-yl-2H-pyrrol-3-ol
CID 135888491

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol (CID 136725047) is 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(C)cc3)c(C)s2)=C(O)CN1c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
The InChIKey is CSWIBGVLDJUCAS-GYHWCHFESA-N. The full InChI is InChI=1S/C23H23N3OS/c1-13-5-7-17(8-6-13)21-16(4)28-23(25-21)20-19(27)12-26(22(20)24)18-10-14(2)9-15(3)11-18/h5-11,24,27H,12H2,1-4H3/b24-22-.
What are the key properties of 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol?
1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol has a molecular weight of 389.52 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol is sourced from PubChem (CID 136725047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).