3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

C21H13ClF3N3O5S — CID 90013982

IUPAC3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)sc2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21
InChIInChI=1S/C21H13ClF3N3O5S/c1-26-14-6-5-11(7-15(14)34-20(26)33)27-9-12(18(30)31)17(29)28(19(27)32)8-10-3-2-4-13(16(10)22)21(23,24)25/h2-7,9H,8H2,1H3,(H,30,31)
InChIKeyJWXIVUMDCFVGJE-UHFFFAOYSA-N
MW511.87 g/mol
LogP3.33
Rot. Bonds4

About 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid

3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 90013982) has the molecular formula C21H13ClF3N3O5S and a molecular weight of 511.87 g/mol. Its IUPAC name is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID90013982
Molecular FormulaC21H13ClF3N3O5S
Molecular Weight511.87 g/mol
Exact Mass511.02
IUPAC Name3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCn1c(=O)sc2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21
InChIInChI=1S/C21H13ClF3N3O5S/c1-26-14-6-5-11(7-15(14)34-20(26)33)27-9-12(18(30)31)17(29)28(19(27)32)8-10-3-2-4-13(16(10)22)21(23,24)25/h2-7,9H,8H2,1H3,(H,30,31)
InChIKeyJWXIVUMDCFVGJE-UHFFFAOYSA-N
XLogP3.33
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid (CID 90013982) is 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is Cn1c(=O)sc2cc(-n3cc(C(=O)O)c(=O)n(Cc4cccc(C(F)(F)F)c4Cl)c3=O)ccc21.
What is the InChIKey of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is JWXIVUMDCFVGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O5S/c1-26-14-6-5-11(7-15(14)34-20(26)33)27-9-12(18(30)31)17(29)28(19(27)32)8-10-3-2-4-13(16(10)22)21(23,24)25/h2-7,9H,8H2,1H3,(H,30,31).
What are the key properties of 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid?
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 511.87 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 90013982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).