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

C21H15ClFN5O3S2 — CID 40833189

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

3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 40833189) has the molecular formula C21H15ClFN5O3S2 and a molecular weight of 503.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 40833189
• Molecular Formula: C21H15ClFN5O3S2
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.03
• IUPAC Name: 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)Nc2cccc(F)c2)s1
• InChI: InChI=1S/C21H15ClFN5O3S2/c1-11-17(18(28-31-11)14-7-2-3-8-15(14)22)19(30)25-20-26-27-21(33-20)32-10-16(29)24-13-6-4-5-12(23)9-13/h2-9H,10H2,1H3,(H,24,29)(H,25,26,30)
• InChIKey: YUECYOOEEAFNCA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 40833189) is 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)Nc2cccc(F)c2)s1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is YUECYOOEEAFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O3S2/c1-11-17(18(28-31-11)14-7-2-3-8-15(14)22)19(30)25-20-26-27-21(33-20)32-10-16(29)24-13-6-4-5-12(23)9-13/h2-9H,10H2,1H3,(H,24,29)(H,25,26,30).

What are the key properties of 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 503.97 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 40833189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).