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

C28H27ClFN5O5S — CID 171351870

IUPAC7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27ClFN5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36)
InChIKeyCIMWVTKCSSMTBR-UHFFFAOYSA-N
MW600.07 g/mol
LogP4.59
Rot. Bonds7

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

7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 171351870) has the molecular formula C28H27ClFN5O5S and a molecular weight of 600.07 g/mol. Its IUPAC name is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID171351870
Molecular FormulaC28H27ClFN5O5S
Molecular Weight600.07 g/mol
Exact Mass599.14
IUPAC Name7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27ClFN5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36)
InChIKeyCIMWVTKCSSMTBR-UHFFFAOYSA-N
XLogP4.59
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 171351870) is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is CIMWVTKCSSMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36).
What are the key properties of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 600.07 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).