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

C11H15N3O2S — CID 135652997

IUPAC1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCO
InChIInChI=1S/C11H15N3O2S/c1-7-6-17-11(13-7)9-8(16)5-14(10(9)12)3-2-4-15/h6,12,15-16H,2-5H2,1H3/b12-10-
InChIKeyXTLWTDSBVSWBRK-BENRWUELSA-N
MW253.33 g/mol
LogP1.40
Rot. Bonds4

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

1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135652997) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135652997
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCO
InChIInChI=1S/C11H15N3O2S/c1-7-6-17-11(13-7)9-8(16)5-14(10(9)12)3-2-4-15/h6,12,15-16H,2-5H2,1H3/b12-10-
InChIKeyXTLWTDSBVSWBRK-BENRWUELSA-N
XLogP1.40
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
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 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135652997) is 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is XTLWTDSBVSWBRK-BENRWUELSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-6-17-11(13-7)9-8(16)5-14(10(9)12)3-2-4-15/h6,12,15-16H,2-5H2,1H3/b12-10-.
What are the key properties of 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 253.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135652997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).