4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol

C16H18FN3OS2 — CID 70833250

IUPAC4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol
SMILESCCn1c(C(C)CSC)c(O)c2nc(-c3cncc(F)c3)sc21
InChIInChI=1S/C16H18FN3OS2/c1-4-20-13(9(2)8-22-3)14(21)12-16(20)23-15(19-12)10-5-11(17)7-18-6-10/h5-7,9,21H,4,8H2,1-3H3
InChIKeyUCDZFHTYRAXARX-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.49
Rot. Bonds5

About 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol

4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol (PubChem CID 70833250) has the molecular formula C16H18FN3OS2 and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol
PubChem CID70833250
Molecular FormulaC16H18FN3OS2
Molecular Weight351.47 g/mol
Exact Mass351.09
IUPAC Name4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol
SMILESCCn1c(C(C)CSC)c(O)c2nc(-c3cncc(F)c3)sc21
InChIInChI=1S/C16H18FN3OS2/c1-4-20-13(9(2)8-22-3)14(21)12-16(20)23-15(19-12)10-5-11(17)7-18-6-10/h5-7,9,21H,4,8H2,1-3H3
InChIKeyUCDZFHTYRAXARX-UHFFFAOYSA-N
XLogP4.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol (CID 70833250) is 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol is CCn1c(C(C)CSC)c(O)c2nc(-c3cncc(F)c3)sc21.
What is the InChIKey of 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol?
The InChIKey is UCDZFHTYRAXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS2/c1-4-20-13(9(2)8-22-3)14(21)12-16(20)23-15(19-12)10-5-11(17)7-18-6-10/h5-7,9,21H,4,8H2,1-3H3.
What are the key properties of 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol?
4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol has a molecular weight of 351.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(5-fluoro-3-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)pyrrolo[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 70833250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).