N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

C18H13F2N5O4S2 — CID 40832370

IUPACN-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N5O4S2/c1-9-11(3-2-4-14(9)25(28)29)16(27)22-17-23-24-18(31-17)30-8-15(26)21-13-6-5-10(19)7-12(13)20/h2-7H,8H2,1H3,(H,21,26)(H,22,23,27)
InChIKeySLVQJIBSWGUSNI-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.02
Rot. Bonds7

About N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 40832370) has the molecular formula C18H13F2N5O4S2 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID40832370
Molecular FormulaC18H13F2N5O4S2
Molecular Weight465.46 g/mol
Exact Mass465.04
IUPAC NameN-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H13F2N5O4S2/c1-9-11(3-2-4-14(9)25(28)29)16(27)22-17-23-24-18(31-17)30-8-15(26)21-13-6-5-10(19)7-12(13)20/h2-7H,8H2,1H3,(H,21,26)(H,22,23,27)
InChIKeySLVQJIBSWGUSNI-UHFFFAOYSA-N
XLogP4.02
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 23827494
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408
3-bromo-N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832931
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832392
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 40833626
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
N-(2,4-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611705
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832344
4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 16800681

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 40832370) is N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is SLVQJIBSWGUSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O4S2/c1-9-11(3-2-4-14(9)25(28)29)16(27)22-17-23-24-18(31-17)30-8-15(26)21-13-6-5-10(19)7-12(13)20/h2-7H,8H2,1H3,(H,21,26)(H,22,23,27).
What are the key properties of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 465.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 40832370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).