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

C18H15BrN4O3S2 — CID 40832963

IUPAC4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H15BrN4O3S2/c1-26-14-4-2-3-13(9-14)20-15(24)10-27-18-23-22-17(28-18)21-16(25)11-5-7-12(19)8-6-11/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyKSXIKTQCJGNMCO-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.29
Rot. Bonds7

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

4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832963) has the molecular formula C18H15BrN4O3S2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832963
Molecular FormulaC18H15BrN4O3S2
Molecular Weight479.38 g/mol
Exact Mass477.98
IUPAC Name4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H15BrN4O3S2/c1-26-14-4-2-3-13(9-14)20-15(24)10-27-18-23-22-17(28-18)21-16(25)11-5-7-12(19)8-6-11/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyKSXIKTQCJGNMCO-UHFFFAOYSA-N
XLogP4.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
2,6-difluoro-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833037
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121029270
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
3-bromo-N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832936
N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 16825507
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-tert-butylbenzamide
CID 42448183
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-bromo-N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832968

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 40832963) is 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)c1.
What is the InChIKey of 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is KSXIKTQCJGNMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S2/c1-26-14-4-2-3-13(9-14)20-15(24)10-27-18-23-22-17(28-18)21-16(25)11-5-7-12(19)8-6-11/h2-9H,10H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 479.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).