N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide

C18H16N4O3S2 — CID 2552891

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)s1
InChIInChI=1S/C18H16N4O3S2/c1-3-16-20-21-18(27-16)19-17(23)14-10-12(22(24)25)6-9-15(14)26-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,21,23)
InChIKeyKRXCRGIDGCDNTQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.72
Rot. Bonds6

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide (PubChem CID 2552891) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
PubChem CID2552891
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)s1
InChIInChI=1S/C18H16N4O3S2/c1-3-16-20-21-18(27-16)19-17(23)14-10-12(22(24)25)6-9-15(14)26-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,21,23)
InChIKeyKRXCRGIDGCDNTQ-UHFFFAOYSA-N
XLogP4.72
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
CID 2551528
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 3257110
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 30584271
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylbenzoyl)amino]benzamide
CID 17311355

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide (CID 2552891) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide is CCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
The InChIKey is KRXCRGIDGCDNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-3-16-20-21-18(27-16)19-17(23)14-10-12(22(24)25)6-9-15(14)26-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,19,21,23).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide has a molecular weight of 400.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 2552891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).