7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C25H23ClFN5O4S — CID 71522175

IUPAC7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(Cl)cc5s4)CC3)cc21
InChIInChI=1S/C25H23ClFN5O4S/c1-2-31-12-16(24(35)36)23(34)15-10-17(27)20(11-19(15)31)32-7-5-30(6-8-32)13-22(33)29-25-28-18-4-3-14(26)9-21(18)37-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,28,29,33)
InChIKeyQQPHULXAISTRTN-UHFFFAOYSA-N
MW544.01 g/mol
LogP3.88
Rot. Bonds6

About 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 71522175) has the molecular formula C25H23ClFN5O4S and a molecular weight of 544.01 g/mol. Its IUPAC name is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID71522175
Molecular FormulaC25H23ClFN5O4S
Molecular Weight544.01 g/mol
Exact Mass543.11
IUPAC Name7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(Cl)cc5s4)CC3)cc21
InChIInChI=1S/C25H23ClFN5O4S/c1-2-31-12-16(24(35)36)23(34)15-10-17(27)20(11-19(15)31)32-7-5-30(6-8-32)13-22(33)29-25-28-18-4-3-14(26)9-21(18)37-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,28,29,33)
InChIKeyQQPHULXAISTRTN-UHFFFAOYSA-N
XLogP3.88
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 71522175) is 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)Nc4nc5ccc(Cl)cc5s4)CC3)cc21.
What is the InChIKey of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QQPHULXAISTRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-2-31-12-16(24(35)36)23(34)15-10-17(27)20(11-19(15)31)32-7-5-30(6-8-32)13-22(33)29-25-28-18-4-3-14(26)9-21(18)37-25/h3-4,9-12H,2,5-8,13H2,1H3,(H,35,36)(H,28,29,33).
What are the key properties of 7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 544.01 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71522175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).