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

C16H17N3OS — CID 135415526

IUPAC5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h2-6,10,17,20H,7-9H2,1H3/b17-15-
InChIKeyCYHIFWYYYXMXPR-ICFOKQHNSA-N
MW299.40 g/mol
LogP3.26
Rot. Bonds4

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

5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol (PubChem CID 135415526) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol
PubChem CID135415526
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h2-6,10,17,20H,7-9H2,1H3/b17-15-
InChIKeyCYHIFWYYYXMXPR-ICFOKQHNSA-N
XLogP3.26
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.26
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 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol (CID 135415526) is 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1CCc1ccccc1.
What is the InChIKey of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol?
The InChIKey is CYHIFWYYYXMXPR-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-10-21-16(18-11)14-13(20)9-19(15(14)17)8-7-12-5-3-2-4-6-12/h2-6,10,17,20H,7-9H2,1H3/b17-15-.
What are the key properties of 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol?
5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol has a molecular weight of 299.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylethyl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135415526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).