8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine

C22H24ClFN6O4S2 — CID 175107345

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine (PubChem CID 175107345) has the molecular formula C22H24ClFN6O4S2 and a molecular weight of 555.06 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine
• PubChem CID: 175107345
• Molecular Formula: C22H24ClFN6O4S2
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.10
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine
• SMILES: CC(S)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.Nc1nncs1
• InChI: InChI=1S/C20H21ClFN3O4S.C2H3N3S/c1-9(30)19(27)23-10-4-5-24(7-10)17-14(22)6-12-16(15(17)21)25(11-2-3-11)8-13(18(12)26)20(28)29;3-2-5-4-1-6-2/h6,8-11,30H,2-5,7H2,1H3,(H,23,27)(H,28,29);1H,(H2,3,5)
• InChIKey: MVQLDVXLIIAZNV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 143.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine (CID 175107345) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine is CC(S)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1.Nc1nncs1.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine?

The InChIKey is MVQLDVXLIIAZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S.C2H3N3S/c1-9(30)19(27)23-10-4-5-24(7-10)17-14(22)6-12-16(15(17)21)25(11-2-3-11)8-13(18(12)26)20(28)29;3-2-5-4-1-6-2/h6,8-11,30H,2-5,7H2,1H3,(H,23,27)(H,28,29);1H,(H2,3,5).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine?

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine has a molecular weight of 555.06 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2-sulfanylpropanoylamino)pyrrolidin-1-yl]quinoline-3-carboxylic acid;1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 175107345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).