4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C18H12F3N5O5S2 — CID 40833370

IUPAC4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O5S2/c19-18(20,21)31-13-7-3-11(4-8-13)22-14(27)9-32-17-25-24-16(33-17)23-15(28)10-1-5-12(6-2-10)26(29)30/h1-8H,9H2,(H,22,27)(H,23,24,28)
InChIKeyYCCXRGOHVGORRR-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.33
Rot. Bonds8

About 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40833370) has the molecular formula C18H12F3N5O5S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40833370
Molecular FormulaC18H12F3N5O5S2
Molecular Weight499.45 g/mol
Exact Mass499.02
IUPAC Name4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N5O5S2/c19-18(20,21)31-13-7-3-11(4-8-13)22-14(27)9-32-17-25-24-16(33-17)23-15(28)10-1-5-12(6-2-10)26(29)30/h1-8H,9H2,(H,22,27)(H,23,24,28)
InChIKeyYCCXRGOHVGORRR-UHFFFAOYSA-N
XLogP4.33
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956569
3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833461
3,5-dimethyl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956540
3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833249
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832662
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 40833336
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 700874
N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956878
2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833501

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40833370) is 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YCCXRGOHVGORRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O5S2/c19-18(20,21)31-13-7-3-11(4-8-13)22-14(27)9-32-17-25-24-16(33-17)23-15(28)10-1-5-12(6-2-10)26(29)30/h1-8H,9H2,(H,22,27)(H,23,24,28).
What are the key properties of 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 499.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40833370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).