3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one

C28H27ClFN3O5S — CID 118884374

IUPAC3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one
SMILESC=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)CS(=O)(=O)N3Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H27ClFN3O5S/c1-18(31-15-20-11-22(29)14-23(30)12-20)28(35)9-10-32(27(28)34)24-5-8-26-21(13-24)17-39(36,37)33(26)16-19-3-6-25(38-2)7-4-19/h3-8,11-14,31,35H,1,9-10,15-17H2,2H3
InChIKeyZIZJTLROIRJANW-UHFFFAOYSA-N
MW572.06 g/mol
LogP4.11
Rot. Bonds8

About 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one

3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one (PubChem CID 118884374) has the molecular formula C28H27ClFN3O5S and a molecular weight of 572.06 g/mol. Its IUPAC name is 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one
PubChem CID118884374
Molecular FormulaC28H27ClFN3O5S
Molecular Weight572.06 g/mol
Exact Mass571.13
IUPAC Name3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one
SMILESC=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)CS(=O)(=O)N3Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H27ClFN3O5S/c1-18(31-15-20-11-22(29)14-23(30)12-20)28(35)9-10-32(27(28)34)24-5-8-26-21(13-24)17-39(36,37)33(26)16-19-3-6-25(38-2)7-4-19/h3-8,11-14,31,35H,1,9-10,15-17H2,2H3
InChIKeyZIZJTLROIRJANW-UHFFFAOYSA-N
XLogP4.11
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.06
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one (CID 118884374) is 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one is C=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3c(c2)CS(=O)(=O)N3Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one?
The InChIKey is ZIZJTLROIRJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O5S/c1-18(31-15-20-11-22(29)14-23(30)12-20)28(35)9-10-32(27(28)34)24-5-8-26-21(13-24)17-39(36,37)33(26)16-19-3-6-25(38-2)7-4-19/h3-8,11-14,31,35H,1,9-10,15-17H2,2H3.
What are the key properties of 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one?
3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one has a molecular weight of 572.06 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-5-fluorophenyl)methylamino]ethenyl]-3-hydroxy-1-[1-[(4-methoxyphenyl)methyl]-2,2-dioxo-3H-2,1-benzothiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 118884374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).