[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate

C15H13N3OS2 — CID 138982743

IUPAC[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate
SMILESCc1c(C(C)O)sc2nc(-c3ccccc3)c(SC#N)n12
InChIInChI=1S/C15H13N3OS2/c1-9-13(10(2)19)21-15-17-12(11-6-4-3-5-7-11)14(18(9)15)20-8-16/h3-7,10,19H,1-2H3
InChIKeyUIDRDVBUGNQCMM-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.00
Rot. Bonds3

About [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate

[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate (PubChem CID 138982743) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate
PubChem CID138982743
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC Name[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate
SMILESCc1c(C(C)O)sc2nc(-c3ccccc3)c(SC#N)n12
InChIInChI=1S/C15H13N3OS2/c1-9-13(10(2)19)21-15-17-12(11-6-4-3-5-7-11)14(18(9)15)20-8-16/h3-7,10,19H,1-2H3
InChIKeyUIDRDVBUGNQCMM-UHFFFAOYSA-N
XLogP4.00
TPSA61.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1,8-dimethyl-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 19209692
(6-phenyl-2-sulfamoylimidazo[2,1-b][1,3,4]thiadiazol-5-yl) thiocyanate
CID 10520917
2-methyl-6-phenyl-3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 39200734
(7-chloro-2-phenylimidazo[1,2-a]pyridin-3-yl) thiocyanate
CID 162411635
(6-cyano-2-phenylimidazo[1,2-a]pyridin-3-yl) thiocyanate
CID 122229422
(2-amino-4-phenyl-1,3-thiazol-5-yl) thiocyanate
CID 687958
2-ethyl-3-methyl-5,6-diphenylimidazo[2,1-b][1,3]thiazole
CID 10805524
5-methyl-3-phenyl-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035798
(NE)-N-[1-(3-methyl-5,6-diphenylimidazo[2,1-b][1,3]thiazol-2-yl)ethylidene]hydroxylamine
CID 13238085
ethane;5-methyl-6-phenylimidazo[2,1-b][1,3]thiazole
CID 144628970
2-(6-phenyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)acetonitrile
CID 82062473
3,5-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 75357349

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate?
The IUPAC name of [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate (CID 138982743) is [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate is Cc1c(C(C)O)sc2nc(-c3ccccc3)c(SC#N)n12.
What is the InChIKey of [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate?
The InChIKey is UIDRDVBUGNQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c1-9-13(10(2)19)21-15-17-12(11-6-4-3-5-7-11)14(18(9)15)20-8-16/h3-7,10,19H,1-2H3.
What are the key properties of [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate?
[2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate has a molecular weight of 315.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethyl)-3-methyl-6-phenylimidazo[2,1-b][1,3]thiazol-5-yl] thiocyanate is sourced from PubChem (CID 138982743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).