3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid

C16H13FN4O3S2 — CID 59200365

IUPAC3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid
SMILESCOCc1ccc(Nc2ncc(Sc3ccnc(C(=O)O)c3F)s2)nc1
InChIInChI=1S/C16H13FN4O3S2/c1-24-8-9-2-3-11(19-6-9)21-16-20-7-12(26-16)25-10-4-5-18-14(13(10)17)15(22)23/h2-7H,8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyCOFUXYWHOPPSAB-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.81
Rot. Bonds7

About 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid

3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid (PubChem CID 59200365) has the molecular formula C16H13FN4O3S2 and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid
PubChem CID59200365
Molecular FormulaC16H13FN4O3S2
Molecular Weight392.44 g/mol
Exact Mass392.04
IUPAC Name3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid
SMILESCOCc1ccc(Nc2ncc(Sc3ccnc(C(=O)O)c3F)s2)nc1
InChIInChI=1S/C16H13FN4O3S2/c1-24-8-9-2-3-11(19-6-9)21-16-20-7-12(26-16)25-10-4-5-18-14(13(10)17)15(22)23/h2-7H,8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyCOFUXYWHOPPSAB-UHFFFAOYSA-N
XLogP3.81
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid (CID 59200365) is 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid is COCc1ccc(Nc2ncc(Sc3ccnc(C(=O)O)c3F)s2)nc1.
What is the InChIKey of 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is COFUXYWHOPPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O3S2/c1-24-8-9-2-3-11(19-6-9)21-16-20-7-12(26-16)25-10-4-5-18-14(13(10)17)15(22)23/h2-7H,8H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid?
3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-[[5-(methoxymethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59200365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).