3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H13ClF4N4O2S — CID 11123201

IUPAC3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(N4CCCC4)sc23)c1=O
InChIInChI=1S/C17H13ClF4N4O2S/c1-24-10(17(20,21)22)7-11(27)26(16(24)28)13-9(19)6-8(18)12-14(13)29-15(23-12)25-4-2-3-5-25/h6-7H,2-5H2,1H3
InChIKeyHSFGEGJNDVGOPL-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.56
Rot. Bonds2

About 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11123201) has the molecular formula C17H13ClF4N4O2S and a molecular weight of 448.83 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11123201
Molecular FormulaC17H13ClF4N4O2S
Molecular Weight448.83 g/mol
Exact Mass448.04
IUPAC Name3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(N4CCCC4)sc23)c1=O
InChIInChI=1S/C17H13ClF4N4O2S/c1-24-10(17(20,21)22)7-11(27)26(16(24)28)13-9(19)6-8(18)12-14(13)29-15(23-12)25-4-2-3-5-25/h6-7H,2-5H2,1H3
InChIKeyHSFGEGJNDVGOPL-UHFFFAOYSA-N
XLogP3.56
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11123201) is 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c3nc(N4CCCC4)sc23)c1=O.
What is the InChIKey of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is HSFGEGJNDVGOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4O2S/c1-24-10(17(20,21)22)7-11(27)26(16(24)28)13-9(19)6-8(18)12-14(13)29-15(23-12)25-4-2-3-5-25/h6-7H,2-5H2,1H3.
What are the key properties of 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 448.83 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-2-pyrrolidin-1-yl-1,3-benzothiazol-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11123201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).