N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide

C13H13ClN4O3S2 — CID 17319707

IUPACN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H13ClN4O3S2/c1-3-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(18(20)21)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,19)
InChIKeyYOCAAZXWUGBTSD-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.24
Rot. Bonds6

About N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide

N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide (PubChem CID 17319707) has the molecular formula C13H13ClN4O3S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
PubChem CID17319707
Molecular FormulaC13H13ClN4O3S2
Molecular Weight372.86 g/mol
Exact Mass372.01
IUPAC NameN-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide
SMILESCCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1
InChIInChI=1S/C13H13ClN4O3S2/c1-3-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(18(20)21)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,19)
InChIKeyYOCAAZXWUGBTSD-UHFFFAOYSA-N
XLogP4.24
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-propylsulfanylbenzamide
CID 17321811
2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100765808
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
2,5-dichloro-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833501
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide?
The IUPAC name of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide (CID 17319707) is N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide is CCC(C)Sc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1.
What is the InChIKey of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide?
The InChIKey is YOCAAZXWUGBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S2/c1-3-7(2)22-13-17-16-12(23-13)15-11(19)9-5-4-8(18(20)21)6-10(9)14/h4-7H,3H2,1-2H3,(H,15,16,19).
What are the key properties of N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide?
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide has a molecular weight of 372.86 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 17319707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).