3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C18H15FN6O3S2 — CID 36884241

About 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 36884241) has the molecular formula C18H15FN6O3S2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 36884241
• Molecular Formula: C18H15FN6O3S2
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.06
• IUPAC Name: 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
• SMILES: NC(=O)CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1ccco1
• InChI: InChI=1S/C18H15FN6O3S2/c19-10-3-4-11-13(8-10)30-17(21-11)22-15(27)9-29-18-24-23-16(12-2-1-7-28-12)25(18)6-5-14(20)26/h1-4,7-8H,5-6,9H2,(H2,20,26)(H,21,22,27)
• InChIKey: GGFAHXJZEJVDAK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 36884241) is 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1-c1ccco1.

What is the InChIKey of 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The InChIKey is GGFAHXJZEJVDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3S2/c19-10-3-4-11-13(8-10)30-17(21-11)22-15(27)9-29-18-24-23-16(12-2-1-7-28-12)25(18)6-5-14(20)26/h1-4,7-8H,5-6,9H2,(H2,20,26)(H,21,22,27).

What are the key properties of 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 446.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 36884241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).