4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one

C25H16F3N3O2S2 — CID 4575333

IUPAC4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one
SMILESCOc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2c2nc4ccccc4s2)Sc2ccccc23)cc1
InChIInChI=1S/C25H16F3N3O2S2/c1-33-15-12-10-14(11-13-15)24(25(26,27)28)20(21-29-16-6-2-4-8-18(16)34-21)22-31(23(32)30-24)17-7-3-5-9-19(17)35-22/h2-13H,1H3,(H,30,32)
InChIKeyWJYBCOOJVJPIDL-UHFFFAOYSA-N
MW511.55 g/mol
LogP6.77
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one

4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one (PubChem CID 4575333) has the molecular formula C25H16F3N3O2S2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one
PubChem CID4575333
Molecular FormulaC25H16F3N3O2S2
Molecular Weight511.55 g/mol
Exact Mass511.06
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one
SMILESCOc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2c2nc4ccccc4s2)Sc2ccccc23)cc1
InChIInChI=1S/C25H16F3N3O2S2/c1-33-15-12-10-14(11-13-15)24(25(26,27)28)20(21-29-16-6-2-4-8-18(16)34-21)22-31(23(32)30-24)17-7-3-5-9-19(17)35-22/h2-13H,1H3,(H,30,32)
InChIKeyWJYBCOOJVJPIDL-UHFFFAOYSA-N
XLogP6.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one (CID 4575333) is 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one is COc1ccc(C2(C(F)(F)F)NC(=O)N3C(=C2c2nc4ccccc4s2)Sc2ccccc23)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one?
The InChIKey is WJYBCOOJVJPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2S2/c1-33-15-12-10-14(11-13-15)24(25(26,27)28)20(21-29-16-6-2-4-8-18(16)34-21)22-31(23(32)30-24)17-7-3-5-9-19(17)35-22/h2-13H,1H3,(H,30,32).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one?
4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one has a molecular weight of 511.55 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-3-(trifluoromethyl)-2H-pyrimido[6,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 4575333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).