3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H12F3N3OS2 — CID 167937425

IUPAC3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nc(C(F)(F)F)cs1)CCCC3
InChIInChI=1S/C15H12F3N3OS2/c16-15(17,18)10-6-23-11(20-10)5-21-7-19-13-12(14(21)22)8-3-1-2-4-9(8)24-13/h6-7H,1-5H2
InChIKeyZPJDFPRWYDWXJL-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.86
Rot. Bonds2

About 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 167937425) has the molecular formula C15H12F3N3OS2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID167937425
Molecular FormulaC15H12F3N3OS2
Molecular Weight371.41 g/mol
Exact Mass371.04
IUPAC Name3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1Cc1nc(C(F)(F)F)cs1)CCCC3
InChIInChI=1S/C15H12F3N3OS2/c16-15(17,18)10-6-23-11(20-10)5-21-7-19-13-12(14(21)22)8-3-1-2-4-9(8)24-13/h6-7H,1-5H2
InChIKeyZPJDFPRWYDWXJL-UHFFFAOYSA-N
XLogP3.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-propyl-1,3-thiazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112818962
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39771081
4-[(3-methylpyrazin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 146137280
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 75402578
3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24576659
3-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9353647
3-[(2,2-dichlorocyclopropyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24626445
4-(3-hydroxypropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 110892009
11-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46435502
2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7630010

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 167937425) is 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1Cc1nc(C(F)(F)F)cs1)CCCC3.
What is the InChIKey of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZPJDFPRWYDWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3OS2/c16-15(17,18)10-6-23-11(20-10)5-21-7-19-13-12(14(21)22)8-3-1-2-4-9(8)24-13/h6-7H,1-5H2.
What are the key properties of 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 371.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167937425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).