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

C17H25N3OS — CID 135653035

IUPAC1-cyclooctyl-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)CN1C1CCCCCCC1
InChIInChI=1S/C17H25N3OS/c1-11-12(2)22-17(19-11)15-14(21)10-20(16(15)18)13-8-6-4-3-5-7-9-13/h13,18,21H,3-10H2,1-2H3/b18-16+
InChIKeyUOWQPQDCPRJPGR-FBMGVBCBSA-N
MW319.47 g/mol
LogP4.43
Rot. Bonds2

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

1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653035) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653035
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name1-cyclooctyl-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)CN1C1CCCCCCC1
InChIInChI=1S/C17H25N3OS/c1-11-12(2)22-17(19-11)15-14(21)10-20(16(15)18)13-8-6-4-3-5-7-9-13/h13,18,21H,3-10H2,1-2H3/b18-16+
InChIKeyUOWQPQDCPRJPGR-FBMGVBCBSA-N
XLogP4.43
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.43
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-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135653035) is 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-cyclooctyl-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)CN1C1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is UOWQPQDCPRJPGR-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-11-12(2)22-17(19-11)15-14(21)10-20(16(15)18)13-8-6-4-3-5-7-9-13/h13,18,21H,3-10H2,1-2H3/b18-16+.
What are the key properties of 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 319.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).