but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate

C11H13NO2S — CID 71988250

IUPACbut-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate
SMILESC#CCCOC(=O)c1cnc(CCC)s1
InChIInChI=1S/C11H13NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h1,8H,4-7H2,2H3
InChIKeyYEPWTKOLVCDLLQ-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.28
Rot. Bonds5

About but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate

but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate (PubChem CID 71988250) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate
PubChem CID71988250
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namebut-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate
SMILESC#CCCOC(=O)c1cnc(CCC)s1
InChIInChI=1S/C11H13NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h1,8H,4-7H2,2H3
InChIKeyYEPWTKOLVCDLLQ-UHFFFAOYSA-N
XLogP2.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 65773
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CID 2773502
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CID 3614103
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CID 459108
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CID 331117
CID 331117
CID 12897294
CID 12897294
CID 78358133
CID 78358133
CID 19017727
CID 19017727
CID 12808791
CID 12808791
CID 15171126
CID 15171126
CID 21427465
CID 21427465
CID 24229786
CID 24229786

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate?
The IUPAC name of but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate (CID 71988250) is but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate is C#CCCOC(=O)c1cnc(CCC)s1.
What is the InChIKey of but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate?
The InChIKey is YEPWTKOLVCDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-5-7-14-11(13)9-8-12-10(15-9)6-4-2/h1,8H,4-7H2,2H3.
What are the key properties of but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate?
but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate has a molecular weight of 223.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-propyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71988250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).