3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

C28H20ClFN4O4S — CID 86574917

IUPAC3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc2n2c1sc1ccccc12
InChIInChI=1S/C28H20ClFN4O4S/c29-14-5-6-19-18(11-14)31-28(38)33(19)15-7-9-32(10-8-15)22-12-16-21(13-17(22)30)34-20-3-1-2-4-23(20)39-26(34)24(25(16)35)27(36)37/h1-6,11-13,15H,7-10H2,(H,31,38)(H,36,37)
InChIKeyJLKYNOAQUOJLQU-UHFFFAOYSA-N
MW563.01 g/mol
LogP5.64
Rot. Bonds3

About 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid

3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (PubChem CID 86574917) has the molecular formula C28H20ClFN4O4S and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
PubChem CID86574917
Molecular FormulaC28H20ClFN4O4S
Molecular Weight563.01 g/mol
Exact Mass562.09
IUPAC Name3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid
SMILESO=C(O)c1c(=O)c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc2n2c1sc1ccccc12
InChIInChI=1S/C28H20ClFN4O4S/c29-14-5-6-19-18(11-14)31-28(38)33(19)15-7-9-32(10-8-15)22-12-16-21(13-17(22)30)34-20-3-1-2-4-23(20)39-26(34)24(25(16)35)27(36)37/h1-6,11-13,15H,7-10H2,(H,31,38)(H,36,37)
InChIKeyJLKYNOAQUOJLQU-UHFFFAOYSA-N
XLogP5.64
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The IUPAC name of 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid (CID 86574917) is 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The canonical SMILES for 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is O=C(O)c1c(=O)c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc2n2c1sc1ccccc12.
What is the InChIKey of 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
The InChIKey is JLKYNOAQUOJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O4S/c29-14-5-6-19-18(11-14)31-28(38)33(19)15-7-9-32(10-8-15)22-12-16-21(13-17(22)30)34-20-3-1-2-4-23(20)39-26(34)24(25(16)35)27(36)37/h1-6,11-13,15H,7-10H2,(H,31,38)(H,36,37).
What are the key properties of 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid?
3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid has a molecular weight of 563.01 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-2-fluoro-5-oxo-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxylic acid is sourced from PubChem (CID 86574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).