2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C17H12Cl2N4O2S2 — CID 23889081

IUPAC2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccccc1Cl
InChIInChI=1S/C17H12Cl2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeyMANXDJKMZXJKIN-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.83
Rot. Bonds6

About 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 23889081) has the molecular formula C17H12Cl2N4O2S2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID23889081
Molecular FormulaC17H12Cl2N4O2S2
Molecular Weight439.35 g/mol
Exact Mass437.98
IUPAC Name2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccccc1Cl
InChIInChI=1S/C17H12Cl2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25)
InChIKeyMANXDJKMZXJKIN-UHFFFAOYSA-N
XLogP4.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 980224
2,4-dichloro-N-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832905
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003
N-(2-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820649
2,4-dichloro-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5054202
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1291133
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
2-chloro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 836558
2-bromo-N-[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4166563
N-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 44956875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 23889081) is 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2Cl)s1)Nc1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MANXDJKMZXJKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S2/c18-11-6-2-1-5-10(11)15(25)21-16-22-23-17(27-16)26-9-14(24)20-13-8-4-3-7-12(13)19/h1-8H,9H2,(H,20,24)(H,21,22,25).
What are the key properties of 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 439.35 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 23889081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).