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

C12H17N3O2S — CID 135653011

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(C)O
InChIInChI=1S/C12H17N3O2S/c1-6(16)4-15-5-9(17)10(11(15)13)12-14-7(2)8(3)18-12/h6,13,16-17H,4-5H2,1-3H3/b13-11-
InChIKeyRSBABPHPHOJAEE-QBFSEMIESA-N
MW267.35 g/mol
LogP1.70
Rot. Bonds3

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

4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653011) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653011
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(C)O
InChIInChI=1S/C12H17N3O2S/c1-6(16)4-15-5-9(17)10(11(15)13)12-14-7(2)8(3)18-12/h6,13,16-17H,4-5H2,1-3H3/b13-11-
InChIKeyRSBABPHPHOJAEE-QBFSEMIESA-N
XLogP1.70
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.70
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 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol (CID 135653011) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CC(C)O.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is RSBABPHPHOJAEE-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-6(16)4-15-5-9(17)10(11(15)13)12-14-7(2)8(3)18-12/h6,13,16-17H,4-5H2,1-3H3/b13-11-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 267.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-hydroxypropyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).