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

C17H11ClFN5O4S2 — CID 23827494

IUPAC5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1)Nc1ccccc1F
InChIInChI=1S/C17H11ClFN5O4S2/c18-9-5-6-13(24(27)28)10(7-9)15(26)21-16-22-23-17(30-16)29-8-14(25)20-12-4-2-1-3-11(12)19/h1-7H,8H2,(H,20,25)(H,21,22,26)
InChIKeyCCPYYSBTNHQNEN-UHFFFAOYSA-N
MW467.89 g/mol
LogP4.22
Rot. Bonds7

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

5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 23827494) has the molecular formula C17H11ClFN5O4S2 and a molecular weight of 467.89 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID23827494
Molecular FormulaC17H11ClFN5O4S2
Molecular Weight467.89 g/mol
Exact Mass466.99
IUPAC Name5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1)Nc1ccccc1F
InChIInChI=1S/C17H11ClFN5O4S2/c18-9-5-6-13(24(27)28)10(7-9)15(26)21-16-22-23-17(30-16)29-8-14(25)20-12-4-2-1-3-11(12)19/h1-7H,8H2,(H,20,25)(H,21,22,26)
InChIKeyCCPYYSBTNHQNEN-UHFFFAOYSA-N
XLogP4.22
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 54.22
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-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832370
2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833501
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 3524634
2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905
2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5054202
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23889081
N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23878440
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-oxochromene-3-carboxamide
CID 23828340
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 7760130
N-(5-chloro-2-methylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16532438
N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23883758

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 23827494) is 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is O=C(CSc1nnc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])s1)Nc1ccccc1F.
What is the InChIKey of 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is CCPYYSBTNHQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O4S2/c18-9-5-6-13(24(27)28)10(7-9)15(26)21-16-22-23-17(30-16)29-8-14(25)20-12-4-2-1-3-11(12)19/h1-7H,8H2,(H,20,25)(H,21,22,26).
What are the key properties of 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 467.89 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 23827494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).