4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol

C16H17N3OS — CID 136725732

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccccc1C
InChIInChI=1S/C16H17N3OS/c1-9-6-4-5-7-12(9)19-8-13(20)14(15(19)17)16-18-10(2)11(3)21-16/h4-7,17,20H,8H2,1-3H3/b17-15-
InChIKeyBKXMQORTHRCFSN-ICFOKQHNSA-N
MW299.40 g/mol
LogP3.83
Rot. Bonds2

About 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol

4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol (PubChem CID 136725732) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
PubChem CID136725732
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccccc1C
InChIInChI=1S/C16H17N3OS/c1-9-6-4-5-7-12(9)19-8-13(20)14(15(19)17)16-18-10(2)11(3)21-16/h4-7,17,20H,8H2,1-3H3/b17-15-
InChIKeyBKXMQORTHRCFSN-ICFOKQHNSA-N
XLogP3.83
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.83
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

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
4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzenesulfonamide
CID 135652812
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 136725643
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
4-(1,3-benzothiazol-2-yl)-5-imino-1-(2-methyl-5-nitrophenyl)-2H-pyrrol-3-ol
CID 135398770
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
1-(2,5-dimethoxyphenyl)-5-imino-4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725947
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135653011
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
CID 136725656
5-imino-1-(2-methoxy-5-methylphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725102

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol (CID 136725732) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccccc1C.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol?
The InChIKey is BKXMQORTHRCFSN-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-9-6-4-5-7-12(9)19-8-13(20)14(15(19)17)16-18-10(2)11(3)21-16/h4-7,17,20H,8H2,1-3H3/b17-15-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol has a molecular weight of 299.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(2-methylphenyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136725732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).