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

C16H25N3OS — CID 135653658

IUPAC1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CC(CC)CCCC
InChIInChI=1S/C16H25N3OS/c1-4-6-7-12(5-2)8-19-9-13(20)14(15(19)17)16-18-11(3)10-21-16/h10,12,17,20H,4-9H2,1-3H3/b17-15-
InChIKeyAURZVRQJBIPUDB-ICFOKQHNSA-N
MW307.46 g/mol
LogP4.23
Rot. Bonds7

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

1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135653658) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135653658
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CC(CC)CCCC
InChIInChI=1S/C16H25N3OS/c1-4-6-7-12(5-2)8-19-9-13(20)14(15(19)17)16-18-11(3)10-21-16/h10,12,17,20H,4-9H2,1-3H3/b17-15-
InChIKeyAURZVRQJBIPUDB-ICFOKQHNSA-N
XLogP4.23
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135653658) is 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is AURZVRQJBIPUDB-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-6-7-12(5-2)8-19-9-13(20)14(15(19)17)16-18-11(3)10-21-16/h10,12,17,20H,4-9H2,1-3H3/b17-15-.
What are the key properties of 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 307.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).