4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide

C18H17N5O4S2 — CID 27322311

IUPAC4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESCCOc1ccccc1Nc1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C18H17N5O4S2/c1-2-27-15-6-4-3-5-13(15)20-17-21-22-18(29-17)28-10-12-8-7-11(16(19)24)9-14(12)23(25)26/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,21)
InChIKeyPLMARVYZVUJREH-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.98
Rot. Bonds9

About 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide (PubChem CID 27322311) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide
PubChem CID27322311
Molecular FormulaC18H17N5O4S2
Molecular Weight431.50 g/mol
Exact Mass431.07
IUPAC Name4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESCCOc1ccccc1Nc1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C18H17N5O4S2/c1-2-27-15-6-4-3-5-13(15)20-17-21-22-18(29-17)28-10-12-8-7-11(16(19)24)9-14(12)23(25)26/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,21)
InChIKeyPLMARVYZVUJREH-UHFFFAOYSA-N
XLogP3.98
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.98
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

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
N-[5-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832417
N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55997391
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2078966
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 51313489
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4284450
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2371507
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27346965

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide (CID 27322311) is 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide is CCOc1ccccc1Nc1nnc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is PLMARVYZVUJREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-2-27-15-6-4-3-5-13(15)20-17-21-22-18(29-17)28-10-12-8-7-11(16(19)24)9-14(12)23(25)26/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,21).
What are the key properties of 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide?
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 431.50 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 27322311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).