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

C17H13N5O4S2 — CID 2296388

IUPACN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1
InChIInChI=1S/C17H13N5O4S2/c23-14(18-12-4-2-1-3-5-12)10-27-17-21-20-16(28-17)19-15(24)11-6-8-13(9-7-11)22(25)26/h1-9H,10H2,(H,18,23)(H,19,20,24)
InChIKeyNAPVTVXQVUJCMP-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.43
Rot. Bonds7

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

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 2296388) has the molecular formula C17H13N5O4S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID2296388
Molecular FormulaC17H13N5O4S2
Molecular Weight415.46 g/mol
Exact Mass415.04
IUPAC NameN-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1
InChIInChI=1S/C17H13N5O4S2/c23-14(18-12-4-2-1-3-5-12)10-27-17-21-20-16(28-17)19-15(24)11-6-8-13(9-7-11)22(25)26/h1-9H,10H2,(H,18,23)(H,19,20,24)
InChIKeyNAPVTVXQVUJCMP-UHFFFAOYSA-N
XLogP3.43
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.43
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

4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833370
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
3,5-dimethoxy-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833461
N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832662
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833249
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 2296388) is N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is O=C(CSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1.
What is the InChIKey of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is NAPVTVXQVUJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S2/c23-14(18-12-4-2-1-3-5-12)10-27-17-21-20-16(28-17)19-15(24)11-6-8-13(9-7-11)22(25)26/h1-9H,10H2,(H,18,23)(H,19,20,24).
What are the key properties of N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 415.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2296388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).