3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C22H19ClFN5O4S4 — CID 158627994

About 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 158627994) has the molecular formula C22H19ClFN5O4S4 and a molecular weight of 600.14 g/mol. Its IUPAC name is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 158627994
• Molecular Formula: C22H19ClFN5O4S4
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.00
• IUPAC Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• SMILES: O=C(O)CCSc1nn(CCCS(=O)(=O)c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c(=S)s1
• InChI: InChI=1S/C22H19ClFN5O4S4/c23-16-10-13(2-4-17(16)24)27-20-15-11-14(3-5-18(15)25-12-26-20)37(32,33)9-1-7-29-22(34)36-21(28-29)35-8-6-19(30)31/h2-5,10-12H,1,6-9H2,(H,30,31)(H,25,26,27)
• InChIKey: HYVGYSGEZYEVDT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 158627994) is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nn(CCCS(=O)(=O)c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c(=S)s1.

What is the InChIKey of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is HYVGYSGEZYEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O4S4/c23-16-10-13(2-4-17(16)24)27-20-15-11-14(3-5-18(15)25-12-26-20)37(32,33)9-1-7-29-22(34)36-21(28-29)35-8-6-19(30)31/h2-5,10-12H,1,6-9H2,(H,30,31)(H,25,26,27).

What are the key properties of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 600.14 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]sulfonylpropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 158627994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).