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

C12H15N3OS — CID 135653295

IUPAC1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1C1CC1
InChIInChI=1S/C12H15N3OS/c1-6-7(2)17-12(14-6)10-9(16)5-15(11(10)13)8-3-4-8/h8,13,16H,3-5H2,1-2H3/b13-11-
InChIKeyFZWPUQZVXRPLGS-QBFSEMIESA-N
MW249.34 g/mol
LogP2.48
Rot. Bonds2

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

1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653295) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653295
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1C1CC1
InChIInChI=1S/C12H15N3OS/c1-6-7(2)17-12(14-6)10-9(16)5-15(11(10)13)8-3-4-8/h8,13,16H,3-5H2,1-2H3/b13-11-
InChIKeyFZWPUQZVXRPLGS-QBFSEMIESA-N
XLogP2.48
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135653295) is 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is FZWPUQZVXRPLGS-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15N3OS/c1-6-7(2)17-12(14-6)10-9(16)5-15(11(10)13)8-3-4-8/h8,13,16H,3-5H2,1-2H3/b13-11-.
What are the key properties of 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 249.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).