N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C19H17N5O4S3 — CID 23097342

IUPACN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCSc1nsc(NC(=O)CSc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C19H17N5O4S3/c1-2-29-19-22-18(31-23-19)21-16(25)11-30-15-8-6-13(7-9-15)20-17(26)12-4-3-5-14(10-12)24(27)28/h3-10H,2,11H2,1H3,(H,20,26)(H,21,22,23,25)
InChIKeyNTRKILKRZQXYIQ-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.54
Rot. Bonds9

About N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 23097342) has the molecular formula C19H17N5O4S3 and a molecular weight of 475.58 g/mol. Its IUPAC name is N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID23097342
Molecular FormulaC19H17N5O4S3
Molecular Weight475.58 g/mol
Exact Mass475.04
IUPAC NameN-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESCCSc1nsc(NC(=O)CSc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C19H17N5O4S3/c1-2-29-19-22-18(31-23-19)21-16(25)11-30-15-8-6-13(7-9-15)20-17(26)12-4-3-5-14(10-12)24(27)28/h3-10H,2,11H2,1H3,(H,20,26)(H,21,22,23,25)
InChIKeyNTRKILKRZQXYIQ-UHFFFAOYSA-N
XLogP4.54
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19298920
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17336201
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18913304
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 23097342) is N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is CCSc1nsc(NC(=O)CSc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is NTRKILKRZQXYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S3/c1-2-29-19-22-18(31-23-19)21-16(25)11-30-15-8-6-13(7-9-15)20-17(26)12-4-3-5-14(10-12)24(27)28/h3-10H,2,11H2,1H3,(H,20,26)(H,21,22,23,25).
What are the key properties of N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 475.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 23097342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).