1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol

C13H9Cl2NOS — CID 174925751

IUPAC1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(c1ccccc1)c1snc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2NOS/c1-2-8-13(17,9-6-4-3-5-7-9)11-10(14)12(15)16-18-11/h3-7,17H,1H3
InChIKeyGEAQNEOJIRGJFT-UHFFFAOYSA-N
MW298.19 g/mol
LogP3.71
Rot. Bonds2

About 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol

1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol (PubChem CID 174925751) has the molecular formula C13H9Cl2NOS and a molecular weight of 298.19 g/mol. Its IUPAC name is 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol
PubChem CID174925751
Molecular FormulaC13H9Cl2NOS
Molecular Weight298.19 g/mol
Exact Mass296.98
IUPAC Name1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol
SMILESCC#CC(O)(c1ccccc1)c1snc(Cl)c1Cl
InChIInChI=1S/C13H9Cl2NOS/c1-2-8-13(17,9-6-4-3-5-7-9)11-10(14)12(15)16-18-11/h3-7,17H,1H3
InChIKeyGEAQNEOJIRGJFT-UHFFFAOYSA-N
XLogP3.71
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenylbut-2-yn-1-ol
CID 569279
1-(4-methylthiadiazol-5-yl)-1-phenylbut-2-yn-1-ol
CID 174925735
1,1-diphenylpent-2-yn-1-ol
CID 155311786
(1S)-1-(2-chlorophenyl)-3-[2,3,4,5,6-pentakis[(3S)-3-(2-chlorophenyl)-3-hydroxy-3-phenylprop-1-ynyl]phenyl]-1-phenylprop-2-yn-1-ol
CID 102063537
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
CID 133495653
5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
CID 71489134
(1S,7S)-1,7-bis(2-chlorophenyl)-1,7-diphenylhepta-2,5-diyne-1,4,7-triol
CID 11145688
1-(4-chlorophenyl)-1,3-diphenylprop-2-yn-1-ol
CID 46944475
2-methyl-2-phenylpent-3-yn-1-ol
CID 100928293
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972
1,1-diphenylprop-2-yn-1-ol;ethane;rubidium(1+)
CID 157294897
magnesium;1,1-diphenylbut-2-yn-1-olate;chloride
CID 162464571

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The IUPAC name of 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol (CID 174925751) is 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol is CC#CC(O)(c1ccccc1)c1snc(Cl)c1Cl.
What is the InChIKey of 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol?
The InChIKey is GEAQNEOJIRGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NOS/c1-2-8-13(17,9-6-4-3-5-7-9)11-10(14)12(15)16-18-11/h3-7,17H,1H3.
What are the key properties of 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol?
1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol has a molecular weight of 298.19 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichloro-1,2-thiazol-5-yl)-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 174925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).