1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C33H31FN6O5S — CID 136934921

About 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 136934921) has the molecular formula C33H31FN6O5S and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 136934921
• Molecular Formula: C33H31FN6O5S
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.21
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1ccc(-n2c(-c3ccc(O)cc3)nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2=S)cc1
• InChI: InChI=1S/C33H31FN6O5S/c1-45-24-10-6-22(7-11-24)40-31(20-2-8-23(41)9-3-20)35-39(33(40)46)19-36-12-14-37(15-13-36)29-17-28-25(16-27(29)34)30(42)26(32(43)44)18-38(28)21-4-5-21/h2-3,6-11,16-18,21,41H,4-5,12-15,19H2,1H3,(H,43,44)
• InChIKey: AWRCPIJLDWVUIS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 117.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	5.05
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 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 136934921) is 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1ccc(-n2c(-c3ccc(O)cc3)nn(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c2=S)cc1.

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

The InChIKey is AWRCPIJLDWVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O5S/c1-45-24-10-6-22(7-11-24)40-31(20-2-8-23(41)9-3-20)35-39(33(40)46)19-36-12-14-37(15-13-36)29-17-28-25(16-27(29)34)30(42)26(32(43)44)18-38(28)21-4-5-21/h2-3,6-11,16-18,21,41H,4-5,12-15,19H2,1H3,(H,43,44).

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

1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 642.71 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[[3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 136934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).