N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide

C19H17FN4O3S2 — CID 3536946

IUPACN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-16(25)22-18-23-24-19(29-18)28-11-17(26)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyVRBNPIVTDXTQME-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.60
Rot. Bonds8

About N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide

N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 3536946) has the molecular formula C19H17FN4O3S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID3536946
Molecular FormulaC19H17FN4O3S2
Molecular Weight432.50 g/mol
Exact Mass432.07
IUPAC NameN-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1
InChIInChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-16(25)22-18-23-24-19(29-18)28-11-17(26)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyVRBNPIVTDXTQME-UHFFFAOYSA-N
XLogP3.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide (CID 3536946) is N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3F)s2)cc1.
What is the InChIKey of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is VRBNPIVTDXTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-27-13-8-6-12(7-9-13)10-16(25)22-18-23-24-19(29-18)28-11-17(26)21-15-5-3-2-4-14(15)20/h2-9H,10-11H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide?
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 432.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).