7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C30H32FN7O5S — CID 135465395

About 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 135465395) has the molecular formula C30H32FN7O5S and a molecular weight of 621.70 g/mol. Its IUPAC name is 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 135465395
• Molecular Formula: C30H32FN7O5S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.22
• IUPAC Name: 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=S)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C30H32FN7O5S/c1-15-4-7-22-18(10-15)23(33-34-30(32)44)28(40)38(22)14-36-9-8-35(12-16(36)2)25-21(31)11-19-24(27(25)43-3)37(17-5-6-17)13-20(26(19)39)29(41)42/h4,7,10-11,13,16-17,40H,5-6,8-9,12,14H2,1-3H3,(H2,32,44)(H,41,42)/b34-33+
• InChIKey: ITRVWESFXRRSRK-JEIPZWNWSA-N
• XLogP: 4.65
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 135465395) is 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(Cn3c(O)c(/N=N/C(N)=S)c4cc(C)ccc43)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is ITRVWESFXRRSRK-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H32FN7O5S/c1-15-4-7-22-18(10-15)23(33-34-30(32)44)28(40)38(22)14-36-9-8-35(12-16(36)2)25-21(31)11-19-24(27(25)43-3)37(17-5-6-17)13-20(26(19)39)29(41)42/h4,7,10-11,13,16-17,40H,5-6,8-9,12,14H2,1-3H3,(H2,32,44)(H,41,42)/b34-33+.

What are the key properties of 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 621.70 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 135465395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).