1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one

C23H15ClF3N5OS2 — CID 69442484

IUPAC1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one
SMILESO=c1c2ncn(C3CC3)c2nc(SCc2nc3cc(C(F)(F)F)ccc3s2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClF3N5OS2/c24-13-2-4-15(5-3-13)32-21(33)19-20(31(11-28-19)14-6-7-14)30-22(32)34-10-18-29-16-9-12(23(25,26)27)1-8-17(16)35-18/h1-5,8-9,11,14H,6-7,10H2
InChIKeyBWGVEGOZHVWDKR-UHFFFAOYSA-N
MW533.99 g/mol
LogP6.49
Rot. Bonds5

About 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one

1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one (PubChem CID 69442484) has the molecular formula C23H15ClF3N5OS2 and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one
PubChem CID69442484
Molecular FormulaC23H15ClF3N5OS2
Molecular Weight533.99 g/mol
Exact Mass533.04
IUPAC Name1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one
SMILESO=c1c2ncn(C3CC3)c2nc(SCc2nc3cc(C(F)(F)F)ccc3s2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClF3N5OS2/c24-13-2-4-15(5-3-13)32-21(33)19-20(31(11-28-19)14-6-7-14)30-22(32)34-10-18-29-16-9-12(23(25,26)27)1-8-17(16)35-18/h1-5,8-9,11,14H,6-7,10H2
InChIKeyBWGVEGOZHVWDKR-UHFFFAOYSA-N
XLogP6.49
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one (CID 69442484) is 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one is O=c1c2ncn(C3CC3)c2nc(SCc2nc3cc(C(F)(F)F)ccc3s2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one?
The InChIKey is BWGVEGOZHVWDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5OS2/c24-13-2-4-15(5-3-13)32-21(33)19-20(31(11-28-19)14-6-7-14)30-22(32)34-10-18-29-16-9-12(23(25,26)27)1-8-17(16)35-18/h1-5,8-9,11,14H,6-7,10H2.
What are the key properties of 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one?
1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one has a molecular weight of 533.99 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-9-cyclopropyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methylsulfanyl]purin-6-one is sourced from PubChem (CID 69442484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).