2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid

C17H13FN4O4S — CID 68686576

IUPAC2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
InChIInChI=1S/C17H13FN4O4S/c18-12-3-1-2-4-13(12)20-17-22-21-16(26-17)15(25)19-10-5-7-11(8-6-10)27-9-14(23)24/h1-8H,9H2,(H,19,25)(H,20,22)(H,23,24)
InChIKeySKRDIVDEBGBNEO-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid

2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid (PubChem CID 68686576) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid
PubChem CID68686576
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Name2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1
InChIInChI=1S/C17H13FN4O4S/c18-12-3-1-2-4-13(12)20-17-22-21-16(26-17)15(25)19-10-5-7-11(8-6-10)27-9-14(23)24/h1-8H,9H2,(H,19,25)(H,20,22)(H,23,24)
InChIKeySKRDIVDEBGBNEO-UHFFFAOYSA-N
XLogP3.38
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(aminomethyl)cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464165
5-(2-fluoroanilino)-N-[4-[4-(2-hydroxyethyl)cyclohexyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464071
4-[5-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylic acid
CID 68684583
N-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68682761
N-[4-[4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]phenyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 68685545
5-(2-fluoroanilino)-N-[6-[4-(2-hydroxyacetyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 59464215
N-[6-(4-carbamoylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carboxamide
CID 59464141
(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 68681801
methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91417316
5-(3-methylanilino)-N-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 69190593
[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl] propanoate
CID 59464289
2-[4-[4-[[5-[2-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetic acid
CID 68683346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid (CID 68686576) is 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(NC(=O)c2nnc(Nc3ccccc3F)o2)cc1.
What is the InChIKey of 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid?
The InChIKey is SKRDIVDEBGBNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c18-12-3-1-2-4-13(12)20-17-22-21-16(26-17)15(25)19-10-5-7-11(8-6-10)27-9-14(23)24/h1-8H,9H2,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid?
2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid has a molecular weight of 388.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 68686576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).