N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide

C18H14N8O3S2 — CID 2551528

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
SMILESCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)s1
InChIInChI=1S/C18H14N8O3S2/c1-2-15-20-21-17(31-15)19-16(27)13-10-12(26(28)29)8-9-14(13)30-18-22-23-24-25(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,21,27)
InChIKeyJMQXYZOPODTELC-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.39
Rot. Bonds7

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide (PubChem CID 2551528) has the molecular formula C18H14N8O3S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
PubChem CID2551528
Molecular FormulaC18H14N8O3S2
Molecular Weight454.50 g/mol
Exact Mass454.06
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide
SMILESCCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)s1
InChIInChI=1S/C18H14N8O3S2/c1-2-15-20-21-17(31-15)19-16(27)13-10-12(26(28)29)8-9-14(13)30-18-22-23-24-25(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,21,27)
InChIKeyJMQXYZOPODTELC-UHFFFAOYSA-N
XLogP3.39
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 2552891
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]thiophene-2-carboxylate
CID 2120494
[(3S)-3-cyano-5-[5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]oxy-4-oxopent-1-en-2-yl]azanium
CID 7043025
N-(4-ethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761785
methyl 3,5-dinitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzoate
CID 94844140
N-(3-chlorophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170760850
2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 170761664
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylbenzamide
CID 2475480

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide (CID 2551528) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide is CCc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2-c2ccccc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide?
The InChIKey is JMQXYZOPODTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N8O3S2/c1-2-15-20-21-17(31-15)19-16(27)13-10-12(26(28)29)8-9-14(13)30-18-22-23-24-25(18)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,21,27).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide has a molecular weight of 454.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-nitro-2-(1-phenyltetrazol-5-yl)sulfanylbenzamide is sourced from PubChem (CID 2551528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).