1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C24H20ClF2N5OS — CID 175864612

About 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175864612) has the molecular formula C24H20ClF2N5OS and a molecular weight of 499.97 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175864612
• Molecular Formula: C24H20ClF2N5OS
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.10
• IUPAC Name: 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C24H20ClF2N5OS/c1-3-18(33)32-9-8-31(11-12(32)2)17-6-7-29-21-14(17)10-15(25)19(20(21)27)13-4-5-16(26)23-22(13)30-24(28)34-23/h3-7,10,12H,1,8-9,11H2,2H3,(H2,28,30)/t12-/m1/s1
• InChIKey: DDBHDVTXFGWVKU-GFCCVEGCSA-N
• XLogP: 5.25
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 175864612) is 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccnc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is DDBHDVTXFGWVKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H20ClF2N5OS/c1-3-18(33)32-9-8-31(11-12(32)2)17-6-7-29-21-14(17)10-15(25)19(20(21)27)13-4-5-16(26)23-22(13)30-24(28)34-23/h3-7,10,12H,1,8-9,11H2,2H3,(H2,28,30)/t12-/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 499.97 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoroquinolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175864612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).