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

C19H15N5O5S2 — CID 40832344

IUPACN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H15N5O5S2/c1-11(25)12-6-8-13(9-7-12)20-16(26)10-30-19-23-22-18(31-19)21-17(27)14-4-2-3-5-15(14)24(28)29/h2-9H,10H2,1H3,(H,20,26)(H,21,22,27)
InChIKeyDPYIGKOUBUVUAZ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.63
Rot. Bonds8

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

N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 40832344) has the molecular formula C19H15N5O5S2 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID40832344
Molecular FormulaC19H15N5O5S2
Molecular Weight457.49 g/mol
Exact Mass457.05
IUPAC NameN-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C19H15N5O5S2/c1-11(25)12-6-8-13(9-7-12)20-16(26)10-30-19-23-22-18(31-19)21-17(27)14-4-2-3-5-15(14)24(28)29/h2-9H,10H2,1H3,(H,20,26)(H,21,22,27)
InChIKeyDPYIGKOUBUVUAZ-UHFFFAOYSA-N
XLogP3.63
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.63
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-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4604902
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448591
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832353
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 40832344) is N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is DPYIGKOUBUVUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5S2/c1-11(25)12-6-8-13(9-7-12)20-16(26)10-30-19-23-22-18(31-19)21-17(27)14-4-2-3-5-15(14)24(28)29/h2-9H,10H2,1H3,(H,20,26)(H,21,22,27).
What are the key properties of N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 457.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 40832344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).