ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C20H18FN5O4S2 — CID 55640334

About ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55640334) has the molecular formula C20H18FN5O4S2 and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 55640334
• Molecular Formula: C20H18FN5O4S2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.08
• IUPAC Name: ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)s1
• InChI: InChI=1S/C20H18FN5O4S2/c1-2-30-19(29)24-18-25-26-20(32-18)31-11-16(27)23-15-6-4-3-5-14(15)17(28)22-13-9-7-12(21)8-10-13/h3-10H,2,11H2,1H3,(H,22,28)(H,23,27)(H,24,25,29)
• InChIKey: SGPOCDWADCXAAN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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 ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55640334) is ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)s1.

What is the InChIKey of ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is SGPOCDWADCXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S2/c1-2-30-19(29)24-18-25-26-20(32-18)31-11-16(27)23-15-6-4-3-5-14(15)17(28)22-13-9-7-12(21)8-10-13/h3-10H,2,11H2,1H3,(H,22,28)(H,23,27)(H,24,25,29).

What are the key properties of ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 475.53 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55640334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).