1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione

C12H5ClF2N2O2S — CID 80746483

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnc(Cl)s2)c2cc(F)c(F)cc21
InChIInChI=1S/C12H5ClF2N2O2S/c13-12-16-3-5(20-12)4-17-9-2-8(15)7(14)1-6(9)10(18)11(17)19/h1-3H,4H2
InChIKeyJPVJKGQEODDLJA-UHFFFAOYSA-N
MW314.70 g/mol
LogP2.80
Rot. Bonds2

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80746483) has the molecular formula C12H5ClF2N2O2S and a molecular weight of 314.70 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80746483
Molecular FormulaC12H5ClF2N2O2S
Molecular Weight314.70 g/mol
Exact Mass313.97
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnc(Cl)s2)c2cc(F)c(F)cc21
InChIInChI=1S/C12H5ClF2N2O2S/c13-12-16-3-5(20-12)4-17-9-2-8(15)7(14)1-6(9)10(18)11(17)19/h1-3H,4H2
InChIKeyJPVJKGQEODDLJA-UHFFFAOYSA-N
XLogP2.80
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione (CID 80746483) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione is O=C1C(=O)N(Cc2cnc(Cl)s2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is JPVJKGQEODDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF2N2O2S/c13-12-16-3-5(20-12)4-17-9-2-8(15)7(14)1-6(9)10(18)11(17)19/h1-3H,4H2.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 314.70 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80746483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).