[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

C23H20BrCl2N3O3S — CID 170972145

IUPAC[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3COCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2
InChIInChI=1S/C23H20BrCl2N3O3S/c1-23(2)10-32-11-28(23)22(30)19-21-20(29(27-19)15-6-13(25)5-14(26)7-15)16-8-17(24)18(31-3)4-12(16)9-33-21/h4-8H,9-11H2,1-3H3
InChIKeyVYFHGYCYEVJMAY-UHFFFAOYSA-N
MW569.31 g/mol
LogP6.43
Rot. Bonds3

About [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (PubChem CID 170972145) has the molecular formula C23H20BrCl2N3O3S and a molecular weight of 569.31 g/mol. Its IUPAC name is [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.

Molecular Properties

Compound Name[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
PubChem CID170972145
Molecular FormulaC23H20BrCl2N3O3S
Molecular Weight569.31 g/mol
Exact Mass566.98
IUPAC Name[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCOc1cc2c(cc1Br)-c1c(c(C(=O)N3COCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2
InChIInChI=1S/C23H20BrCl2N3O3S/c1-23(2)10-32-11-28(23)22(30)19-21-20(29(27-19)15-6-13(25)5-14(26)7-15)16-8-17(24)18(31-3)4-12(16)9-33-21/h4-8H,9-11H2,1-3H3
InChIKeyVYFHGYCYEVJMAY-UHFFFAOYSA-N
XLogP6.43
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.31
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The IUPAC name of [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (CID 170972145) is [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.
What is the SMILES notation for [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The canonical SMILES for [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is COc1cc2c(cc1Br)-c1c(c(C(=O)N3COCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)SC2.
What is the InChIKey of [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The InChIKey is VYFHGYCYEVJMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O3S/c1-23(2)10-32-11-28(23)22(30)19-21-20(29(27-19)15-6-13(25)5-14(26)7-15)16-8-17(24)18(31-3)4-12(16)9-33-21/h4-8H,9-11H2,1-3H3.
What are the key properties of [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
[8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone has a molecular weight of 569.31 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bromo-1-(3,5-dichlorophenyl)-7-methoxy-5H-isothiochromeno[4,3-c]pyrazol-3-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is sourced from PubChem (CID 170972145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).