ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

C21H17FN4O4S2 — CID 2475918

About ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (PubChem CID 2475918) has the molecular formula C21H17FN4O4S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
• PubChem CID: 2475918
• Molecular Formula: C21H17FN4O4S2
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.07
• IUPAC Name: ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(CSc3nnc(Nc4ccccc4F)s3)cc(=O)oc2c1
• InChI: InChI=1S/C21H17FN4O4S2/c1-2-29-20(28)23-13-7-8-14-12(9-18(27)30-17(14)10-13)11-31-21-26-25-19(32-21)24-16-6-4-3-5-15(16)22/h3-10H,2,11H2,1H3,(H,23,28)(H,24,25)
• InChIKey: UBXRWDMGYBNLEP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The IUPAC name of ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate (CID 2475918) is ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate.

What is the SMILES notation for ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The canonical SMILES for ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CSc3nnc(Nc4ccccc4F)s3)cc(=O)oc2c1.

What is the InChIKey of ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

The InChIKey is UBXRWDMGYBNLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4S2/c1-2-29-20(28)23-13-7-8-14-12(9-18(27)30-17(14)10-13)11-31-21-26-25-19(32-21)24-16-6-4-3-5-15(16)22/h3-10H,2,11H2,1H3,(H,23,28)(H,24,25).

What are the key properties of ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate?

ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 472.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 2475918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).