ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate

C18H17F3N2O3S2 — CID 67036596

IUPACethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1
InChIInChI=1S/C18H17F3N2O3S2/c1-2-26-16(25)11-7-12-8-13(3-5-23(12)10-11)27-17-22-9-15(28-17)14(4-6-24)18(19,20)21/h3,5,7-10,14,24H,2,4,6H2,1H3
InChIKeyHRJGHGPCNUTMQB-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.75
Rot. Bonds7

About ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate

ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate (PubChem CID 67036596) has the molecular formula C18H17F3N2O3S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate
PubChem CID67036596
Molecular FormulaC18H17F3N2O3S2
Molecular Weight430.47 g/mol
Exact Mass430.06
IUPAC Nameethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1
InChIInChI=1S/C18H17F3N2O3S2/c1-2-26-16(25)11-7-12-8-13(3-5-23(12)10-11)27-17-22-9-15(28-17)14(4-6-24)18(19,20)21/h3,5,7-10,14,24H,2,4,6H2,1H3
InChIKeyHRJGHGPCNUTMQB-UHFFFAOYSA-N
XLogP4.75
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate?
The IUPAC name of ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate (CID 67036596) is ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate.
What is the SMILES notation for ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate?
The canonical SMILES for ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1.
What is the InChIKey of ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate?
The InChIKey is HRJGHGPCNUTMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S2/c1-2-26-16(25)11-7-12-8-13(3-5-23(12)10-11)27-17-22-9-15(28-17)14(4-6-24)18(19,20)21/h3,5,7-10,14,24H,2,4,6H2,1H3.
What are the key properties of ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate?
ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylate is sourced from PubChem (CID 67036596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).