7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one

C33H31ClF2N6O4S2 — CID 167318402

About 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one

7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one (PubChem CID 167318402) has the molecular formula C33H31ClF2N6O4S2 and a molecular weight of 713.23 g/mol. Its IUPAC name is 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
• PubChem CID: 167318402
• Molecular Formula: C33H31ClF2N6O4S2
• Molecular Weight: 713.23 g/mol
• Exact Mass: 712.15
• IUPAC Name: 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one
• SMILES: C=C(F)C(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4cccc5sc(N)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C33H31ClF2N6O4S2/c1-16(2)25-27(17(3)9-10-38-25)42-28-20(15-21(34)23(24(28)36)19-7-6-8-22-26(19)39-33(37)47-22)29(30(32(42)44)48(5,45)46)40-11-13-41(14-12-40)31(43)18(4)35/h6-10,15-16H,4,11-14H2,1-3,5H3,(H2,37,39)
• InChIKey: SFUAMFGIHNKIIC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.23
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?

The IUPAC name of 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one (CID 167318402) is 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one.

What is the SMILES notation for 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?

The canonical SMILES for 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one is C=C(F)C(=O)N1CCN(c2c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3c(F)c(-c4cccc5sc(N)nc45)c(Cl)cc23)CC1.

What is the InChIKey of 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?

The InChIKey is SFUAMFGIHNKIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N6O4S2/c1-16(2)25-27(17(3)9-10-38-25)42-28-20(15-21(34)23(24(28)36)19-7-6-8-22-26(19)39-33(37)47-22)29(30(32(42)44)48(5,45)46)40-11-13-41(14-12-40)31(43)18(4)35/h6-10,15-16H,4,11-14H2,1-3,5H3,(H2,37,39).

What are the key properties of 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one?

7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one has a molecular weight of 713.23 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonylquinolin-2-one is sourced from PubChem (CID 167318402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).