N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C15H12ClN5O3S2 — CID 121029264

IUPACN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)no1
InChIInChI=1S/C15H12ClN5O3S2/c1-8-5-11(21-24-8)13(23)18-14-19-20-15(26-14)25-7-12(22)17-10-4-2-3-9(16)6-10/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23)
InChIKeyJIYVOAGXTHDSFX-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.47
Rot. Bonds6

About N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 121029264) has the molecular formula C15H12ClN5O3S2 and a molecular weight of 409.88 g/mol. Its IUPAC name is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID121029264
Molecular FormulaC15H12ClN5O3S2
Molecular Weight409.88 g/mol
Exact Mass409.01
IUPAC NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)no1
InChIInChI=1S/C15H12ClN5O3S2/c1-8-5-11(21-24-8)13(23)18-14-19-20-15(26-14)25-7-12(22)17-10-4-2-3-9(16)6-10/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23)
InChIKeyJIYVOAGXTHDSFX-UHFFFAOYSA-N
XLogP3.47
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030027
N-[5-[2-(ethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029311
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 42448322
3-chloro-N-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3318891
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 44956708
3-chloro-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3357173
2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8675438
3-chloro-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832522
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121030285
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 8675544

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 121029264) is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(Cl)c3)s2)no1.
What is the InChIKey of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is JIYVOAGXTHDSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3S2/c1-8-5-11(21-24-8)13(23)18-14-19-20-15(26-14)25-7-12(22)17-10-4-2-3-9(16)6-10/h2-6H,7H2,1H3,(H,17,22)(H,18,19,23).
What are the key properties of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121029264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).