N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C24H17N3O2S2 — CID 1326310

IUPACN-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C24H17N3O2S2/c28-21(17-10-11-20-18(13-17)12-16-8-4-5-9-19(16)20)14-30-24-27-26-23(31-24)25-22(29)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26,29)
InChIKeyDLBQXSAEUHFPMO-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.34
Rot. Bonds6

About N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1326310) has the molecular formula C24H17N3O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1326310
Molecular FormulaC24H17N3O2S2
Molecular Weight443.55 g/mol
Exact Mass443.08
IUPAC NameN-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C24H17N3O2S2/c28-21(17-10-11-20-18(13-17)12-16-8-4-5-9-19(16)20)14-30-24-27-26-23(31-24)25-22(29)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26,29)
InChIKeyDLBQXSAEUHFPMO-UHFFFAOYSA-N
XLogP5.34
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
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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Related Compounds

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3688160
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
3-chloro-N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23096582
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16516156

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 1326310) is N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DLBQXSAEUHFPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S2/c28-21(17-10-11-20-18(13-17)12-16-8-4-5-9-19(16)20)14-30-24-27-26-23(31-24)25-22(29)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,25,26,29).
What are the key properties of N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1326310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).