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

C13H19N3O2S — CID 135653610

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCOC
InChIInChI=1S/C13H19N3O2S/c1-8-9(2)19-13(15-8)11-10(17)7-16(12(11)14)5-4-6-18-3/h14,17H,4-7H2,1-3H3/b14-12-
InChIKeyCUSPKDTUSZTDDO-OWBHPGMISA-N
MW281.38 g/mol
LogP2.36
Rot. Bonds5

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

4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol (PubChem CID 135653610) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol
PubChem CID135653610
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCOC
InChIInChI=1S/C13H19N3O2S/c1-8-9(2)19-13(15-8)11-10(17)7-16(12(11)14)5-4-6-18-3/h14,17H,4-7H2,1-3H3/b14-12-
InChIKeyCUSPKDTUSZTDDO-OWBHPGMISA-N
XLogP2.36
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.36
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 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol (CID 135653610) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCCOC.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol?
The InChIKey is CUSPKDTUSZTDDO-OWBHPGMISA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-9(2)19-13(15-8)11-10(17)7-16(12(11)14)5-4-6-18-3/h14,17H,4-7H2,1-3H3/b14-12-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol has a molecular weight of 281.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 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)-5-imino-1-(3-methoxypropyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135653610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).