1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C15H15N3OS — CID 135652932

IUPAC1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1Cc1ccccc1
InChIInChI=1S/C15H15N3OS/c1-10-9-20-15(17-10)13-12(19)8-18(14(13)16)7-11-5-3-2-4-6-11/h2-6,9,16,19H,7-8H2,1H3/b16-14-
InChIKeyIVPDGMCATUNLJV-PEZBUJJGSA-N
MW285.37 g/mol
LogP3.21
Rot. Bonds3

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

1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135652932) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135652932
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1Cc1ccccc1
InChIInChI=1S/C15H15N3OS/c1-10-9-20-15(17-10)13-12(19)8-18(14(13)16)7-11-5-3-2-4-6-11/h2-6,9,16,19H,7-8H2,1H3/b16-14-
InChIKeyIVPDGMCATUNLJV-PEZBUJJGSA-N
XLogP3.21
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.21
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

1-benzyl-4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135869074
ethyl 4-[[3-hydroxy-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]methyl]benzoate
CID 136724927
4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135888432
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-3-ol
CID 136725582
5-imino-1-[(4-methoxyphenyl)methyl]-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725335
5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136724908
5-imino-4-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 136652447
4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-(pyridin-3-ylmethyl)-2H-pyrrol-3-ol
CID 135521118
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-3-ol
CID 136725220
1-[(4-fluorophenyl)methyl]-5-imino-4-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135872635
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
CID 135637054
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135652932) is 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is IVPDGMCATUNLJV-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-9-20-15(17-10)13-12(19)8-18(14(13)16)7-11-5-3-2-4-6-11/h2-6,9,16,19H,7-8H2,1H3/b16-14-.
What are the key properties of 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 285.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).