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

C13H17N3O2S — CID 135924981

IUPAC5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C[C@H]1CCCO1
InChIInChI=1S/C13H17N3O2S/c1-8-7-19-13(15-8)11-10(17)6-16(12(11)14)5-9-3-2-4-18-9/h7,9,14,17H,2-6H2,1H3/b14-12-/t9-/m1/s1
InChIKeyAAYJJUXQGBMJAR-USPJWIJHSA-N
MW279.36 g/mol
LogP2.19
Rot. Bonds3

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

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol (PubChem CID 135924981) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
PubChem CID135924981
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C[C@H]1CCCO1
InChIInChI=1S/C13H17N3O2S/c1-8-7-19-13(15-8)11-10(17)6-16(12(11)14)5-9-3-2-4-18-9/h7,9,14,17H,2-6H2,1H3/b14-12-/t9-/m1/s1
InChIKeyAAYJJUXQGBMJAR-USPJWIJHSA-N
XLogP2.19
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol (CID 135924981) is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1C[C@H]1CCCO1.
What is the InChIKey of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
The InChIKey is AAYJJUXQGBMJAR-USPJWIJHSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-7-19-13(15-8)11-10(17)6-16(12(11)14)5-9-3-2-4-18-9/h7,9,14,17H,2-6H2,1H3/b14-12-/t9-/m1/s1.
What are the key properties of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol?
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol has a molecular weight of 279.36 g/mol, XLogP of 2.19, 3 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-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135924981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).