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

C16H13F3N2O3S2 — CID 67036553

IUPAC7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)12(2-4-22)13-7-20-15(26-13)25-11-1-3-21-8-9(14(23)24)5-10(21)6-11/h1,3,5-8,12,22H,2,4H2,(H,23,24)
InChIKeyZBPBJRUNGVSBJE-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.27
Rot. Bonds6

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

7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid (PubChem CID 67036553) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid.

Molecular Properties

Compound Name7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid
PubChem CID67036553
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.42 g/mol
Exact Mass402.03
IUPAC Name7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)12(2-4-22)13-7-20-15(26-13)25-11-1-3-21-8-9(14(23)24)5-10(21)6-11/h1,3,5-8,12,22H,2,4H2,(H,23,24)
InChIKeyZBPBJRUNGVSBJE-UHFFFAOYSA-N
XLogP4.27
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid?
The IUPAC name of 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid (CID 67036553) is 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid.
What is the SMILES notation for 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid?
The canonical SMILES for 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid is O=C(O)c1cc2cc(Sc3ncc(C(CCO)C(F)(F)F)s3)ccn2c1.
What is the InChIKey of 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid?
The InChIKey is ZBPBJRUNGVSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c17-16(18,19)12(2-4-22)13-7-20-15(26-13)25-11-1-3-21-8-9(14(23)24)5-10(21)6-11/h1,3,5-8,12,22H,2,4H2,(H,23,24).
What are the key properties of 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid?
7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-thiazol-2-yl]sulfanyl]indolizine-2-carboxylic acid is sourced from PubChem (CID 67036553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).