2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

C20H12F3N3O3S2 — CID 44957901

About 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 44957901) has the molecular formula C20H12F3N3O3S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
• PubChem CID: 44957901
• Molecular Formula: C20H12F3N3O3S2
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.03
• IUPAC Name: 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
• SMILES: O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C20H12F3N3O3S2/c21-20(22,23)13-6-3-4-11(8-13)10-30-19-26-25-18(31-19)24-16(27)14-9-12-5-1-2-7-15(12)29-17(14)28/h1-9H,10H2,(H,24,25,27)
• InChIKey: LPBHLLAGBLVIFY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?

The IUPAC name of 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 44957901) is 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

What is the SMILES notation for 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?

The canonical SMILES for 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is O=C(Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cc2ccccc2oc1=O.

What is the InChIKey of 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?

The InChIKey is LPBHLLAGBLVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S2/c21-20(22,23)13-6-3-4-11(8-13)10-30-19-26-25-18(31-19)24-16(27)14-9-12-5-1-2-7-15(12)29-17(14)28/h1-9H,10H2,(H,24,25,27).

What are the key properties of 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?

2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 463.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 44957901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).