2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C17H12FN3O3S2 — CID 43811692

IUPAC2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H12FN3O3S2/c18-11-5-3-10(4-6-11)13-8-26-17(20-13)21-14(22)9-25-15-12(16(23)24)2-1-7-19-15/h1-8H,9H2,(H,23,24)(H,20,21,22)
InChIKeyBUQLXBJIDHZVHI-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 43811692) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID43811692
Molecular FormulaC17H12FN3O3S2
Molecular Weight389.43 g/mol
Exact Mass389.03
IUPAC Name2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C17H12FN3O3S2/c18-11-5-3-10(4-6-11)13-8-26-17(20-13)21-14(22)9-25-15-12(16(23)24)2-1-7-19-15/h1-8H,9H2,(H,23,24)(H,20,21,22)
InChIKeyBUQLXBJIDHZVHI-UHFFFAOYSA-N
XLogP3.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 43811692) is 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is BUQLXBJIDHZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c18-11-5-3-10(4-6-11)13-8-26-17(20-13)21-14(22)9-25-15-12(16(23)24)2-1-7-19-15/h1-8H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 43811692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).