7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C27H24BrFN6O3S2 — CID 171440237

About 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 171440237) has the molecular formula C27H24BrFN6O3S2 and a molecular weight of 643.56 g/mol. Its IUPAC name is 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 171440237
• Molecular Formula: C27H24BrFN6O3S2
• Molecular Weight: 643.56 g/mol
• Exact Mass: 642.05
• IUPAC Name: 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(/N=C/c5cccc(Br)c5)sc4=S)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C27H24BrFN6O3S2/c28-17-3-1-2-16(10-17)13-30-26-31-35(27(39)40-26)15-32-6-8-33(9-7-32)23-12-22-19(11-21(23)29)24(36)20(25(37)38)14-34(22)18-4-5-18/h1-3,10-14,18H,4-9,15H2,(H,37,38)/b30-13+
• InChIKey: DSZVRQHPRKMRLY-VVEOGCPPSA-N
• XLogP: 5.45
• TPSA: 95.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 171440237) is 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(/N=C/c5cccc(Br)c5)sc4=S)CC3)c(F)cc2c1=O.

What is the InChIKey of 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DSZVRQHPRKMRLY-VVEOGCPPSA-N. The full InChI is InChI=1S/C27H24BrFN6O3S2/c28-17-3-1-2-16(10-17)13-30-26-31-35(27(39)40-26)15-32-6-8-33(9-7-32)23-12-22-19(11-21(23)29)24(36)20(25(37)38)14-34(22)18-4-5-18/h1-3,10-14,18H,4-9,15H2,(H,37,38)/b30-13+.

What are the key properties of 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 643.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-[(E)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171440237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).