N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

C19H16FN5O3S2 — CID 24892233

IUPACN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C19H16FN5O3S2/c1-11(26)21-14-5-7-15(8-6-14)22-16(27)10-29-19-25-24-18(30-19)23-17(28)12-3-2-4-13(20)9-12/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,24,28)
InChIKeyIGDXNMQOTUMUEH-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.62
Rot. Bonds7

About N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (PubChem CID 24892233) has the molecular formula C19H16FN5O3S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
PubChem CID24892233
Molecular FormulaC19H16FN5O3S2
Molecular Weight445.50 g/mol
Exact Mass445.07
IUPAC NameN-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1
InChIInChI=1S/C19H16FN5O3S2/c1-11(26)21-14-5-7-15(8-6-14)22-16(27)10-29-19-25-24-18(30-19)23-17(28)12-3-2-4-13(20)9-12/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,24,28)
InChIKeyIGDXNMQOTUMUEH-UHFFFAOYSA-N
XLogP3.62
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
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-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (CID 24892233) is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(F)c3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The InChIKey is IGDXNMQOTUMUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S2/c1-11(26)21-14-5-7-15(8-6-14)22-16(27)10-29-19-25-24-18(30-19)23-17(28)12-3-2-4-13(20)9-12/h2-9H,10H2,1H3,(H,21,26)(H,22,27)(H,23,24,28).
What are the key properties of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide has a molecular weight of 445.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 24892233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).