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

C18H15FN4O2S2 — CID 1327514

IUPACN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H15FN4O2S2/c1-11-2-4-12(5-3-11)16(25)21-17-22-23-18(27-17)26-10-15(24)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyXCBOJQRYDAINSK-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.97
Rot. Bonds6

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

N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 1327514) has the molecular formula C18H15FN4O2S2 and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID1327514
Molecular FormulaC18H15FN4O2S2
Molecular Weight402.48 g/mol
Exact Mass402.06
IUPAC NameN-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C18H15FN4O2S2/c1-11-2-4-12(5-3-11)16(25)21-17-22-23-18(27-17)26-10-15(24)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyXCBOJQRYDAINSK-UHFFFAOYSA-N
XLogP3.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 1327514) is N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is XCBOJQRYDAINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2S2/c1-11-2-4-12(5-3-11)16(25)21-17-22-23-18(27-17)26-10-15(24)20-14-8-6-13(19)7-9-14/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 402.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 1327514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).