2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C11H9F2N5O3S — CID 714841

IUPAC2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21)
InChIKeyWPQBLDRWWJADGN-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.77
Rot. Bonds6

About 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 714841) has the molecular formula C11H9F2N5O3S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID714841
Molecular FormulaC11H9F2N5O3S
Molecular Weight329.29 g/mol
Exact Mass329.04
IUPAC Name2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21)
InChIKeyWPQBLDRWWJADGN-UHFFFAOYSA-N
XLogP0.77
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-(4-fluoro-phenyl)-acetamide
CID 855256
N-(2-Fluoro-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452354
N-cyclopropyl-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 7801887
2-[(1-cyclohexyl-1H-tetrazol-5-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 805201
2-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 806763
N-(4-Fluoro-phenyl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644910
N-(3-Acetylamino-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647370
N-{4-[2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-propionamide
CID 647739
N-(3-Acetylamino-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648551
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-(4-dimethylamino-phenyl)-acetamide
CID 3212954
2-{[1-(2,4-difluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1135803
N-(4-Dimethylamino-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 855255

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 714841) is 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is WPQBLDRWWJADGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O3S/c12-6-1-2-8(7(13)3-6)14-9(19)5-22-11-15-16-17-18(11)4-10(20)21/h1-3H,4-5H2,(H,14,19)(H,20,21).
What are the key properties of 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 329.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 714841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).