2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C27H19ClF6N4O2S2 — CID 158145698

About 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 158145698) has the molecular formula C27H19ClF6N4O2S2 and a molecular weight of 645.05 g/mol. Its IUPAC name is 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• PubChem CID: 158145698
• Molecular Formula: C27H19ClF6N4O2S2
• Molecular Weight: 645.05 g/mol
• Exact Mass: 644.05
• IUPAC Name: 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
• SMILES: Fc1ccc2nc(Cl)sc2c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1
• InChI: InChI=1S/C20H16F5N3O2S.C7H3ClFNS/c21-11-5-6-14-16(9-11)31-19(27-14)26-12-7-8-28(10-12)17(29)13-3-1-2-4-15(13)30-20(24,25)18(22)23;8-7-10-5-2-1-4(9)3-6(5)11-7/h1-6,9,12,18H,7-8,10H2,(H,26,27);1-3H/t12-;/m1./s1
• InChIKey: FUMJHPCRURMXGE-UTONKHPSSA-N
• XLogP: 8.09
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.05
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The IUPAC name of 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 158145698) is 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

What is the SMILES notation for 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The canonical SMILES for 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is Fc1ccc2nc(Cl)sc2c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](Nc2nc3ccc(F)cc3s2)C1.

What is the InChIKey of 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

The InChIKey is FUMJHPCRURMXGE-UTONKHPSSA-N. The full InChI is InChI=1S/C20H16F5N3O2S.C7H3ClFNS/c21-11-5-6-14-16(9-11)31-19(27-14)26-12-7-8-28(10-12)17(29)13-3-1-2-4-15(13)30-20(24,25)18(22)23;8-7-10-5-2-1-4(9)3-6(5)11-7/h1-6,9,12,18H,7-8,10H2,(H,26,27);1-3H/t12-;/m1./s1.

What are the key properties of 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?

2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 645.05 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-1,3-benzothiazole;[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 158145698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).