1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C28H26Cl2FN5O5S — CID 171354838

About 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 171354838) has the molecular formula C28H26Cl2FN5O5S and a molecular weight of 634.52 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 171354838
• Molecular Formula: C28H26Cl2FN5O5S
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.10
• IUPAC Name: 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(CC(=O)Nc3nc4c(Cl)ccc(Cl)c4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C28H26Cl2FN5O5S/c1-13-10-35(8-7-34(13)12-20(37)32-28-33-21-17(29)5-6-18(30)26(21)42-28)23-19(31)9-15-22(25(23)41-2)36(14-3-4-14)11-16(24(15)38)27(39)40/h5-6,9,11,13-14H,3-4,7-8,10,12H2,1-2H3,(H,39,40)(H,32,33,37)
• InChIKey: XFIPSKUSMBHGMW-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 171354838) is 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3nc4c(Cl)ccc(Cl)c4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XFIPSKUSMBHGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O5S/c1-13-10-35(8-7-34(13)12-20(37)32-28-33-21-17(29)5-6-18(30)26(21)42-28)23-19(31)9-15-22(25(23)41-2)36(14-3-4-14)11-16(24(15)38)27(39)40/h5-6,9,11,13-14H,3-4,7-8,10,12H2,1-2H3,(H,39,40)(H,32,33,37).

What are the key properties of 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 634.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[4-[2-[(4,7-dichloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171354838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).