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

C14H21N3O2S — CID 135652892

IUPAC5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C14H21N3O2S/c1-9(2)19-6-4-5-17-7-11(18)12(13(17)15)14-16-10(3)8-20-14/h8-9,15,18H,4-7H2,1-3H3/b15-13-
InChIKeyGXTQTEYJUNHNGE-SQFISAMPSA-N
MW295.41 g/mol
LogP2.83
Rot. Bonds6

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

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (PubChem CID 135652892) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
PubChem CID135652892
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCOC(C)C
InChIInChI=1S/C14H21N3O2S/c1-9(2)19-6-4-5-17-7-11(18)12(13(17)15)14-16-10(3)8-20-14/h8-9,15,18H,4-7H2,1-3H3/b15-13-
InChIKeyGXTQTEYJUNHNGE-SQFISAMPSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol (CID 135652892) is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCOC(C)C.
What is the InChIKey of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
The InChIKey is GXTQTEYJUNHNGE-SQFISAMPSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)19-6-4-5-17-7-11(18)12(13(17)15)14-16-10(3)8-20-14/h8-9,15,18H,4-7H2,1-3H3/b15-13-.
What are the key properties of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol?
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol has a molecular weight of 295.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).