1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C18H17F2N3O2S2 — CID 8972831

IUPAC1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H17F2N3O2S2/c1-10-12(11(2)22-18(21-10)27-17(19)20)7-8-16(24)25-9-15-23-13-5-3-4-6-14(13)26-15/h3-6,17H,7-9H2,1-2H3
InChIKeyVLECBGWUJSYVFP-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.69
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8972831) has the molecular formula C18H17F2N3O2S2 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8972831
Molecular FormulaC18H17F2N3O2S2
Molecular Weight409.48 g/mol
Exact Mass409.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCc1nc(SC(F)F)nc(C)c1CCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C18H17F2N3O2S2/c1-10-12(11(2)22-18(21-10)27-17(19)20)7-8-16(24)25-9-15-23-13-5-3-4-6-14(13)26-15/h3-6,17H,7-9H2,1-2H3
InChIKeyVLECBGWUJSYVFP-UHFFFAOYSA-N
XLogP4.69
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972883
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
[2-(cyclopropylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972810
1,3-benzothiazol-2-ylmethyl 3-(3-oxo-4H-quinoxalin-2-yl)propanoate
CID 2408084
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
2-(1,3-benzothiazol-2-yl)ethyl 3-(4-fluorophenyl)propanoate
CID 78822451
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8972831) is 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is VLECBGWUJSYVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S2/c1-10-12(11(2)22-18(21-10)27-17(19)20)7-8-16(24)25-9-15-23-13-5-3-4-6-14(13)26-15/h3-6,17H,7-9H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 409.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8972831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).