1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate

C16H13NO2S2 — CID 78765396

IUPAC1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13NO2S2/c18-16(11-20-12-6-2-1-3-7-12)19-10-15-17-13-8-4-5-9-14(13)21-15/h1-9H,10-11H2
InChIKeyDCDCTRBJFACDMK-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.13
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate

1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate (PubChem CID 78765396) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
PubChem CID78765396
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13NO2S2/c18-16(11-20-12-6-2-1-3-7-12)19-10-15-17-13-8-4-5-9-14(13)21-15/h1-9H,10-11H2
InChIKeyDCDCTRBJFACDMK-UHFFFAOYSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352525
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-phenylsulfanylacetamide
CID 51207948
1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212154
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate (CID 78765396) is 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate?
The InChIKey is DCDCTRBJFACDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c18-16(11-20-12-6-2-1-3-7-12)19-10-15-17-13-8-4-5-9-14(13)21-15/h1-9H,10-11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate?
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate has a molecular weight of 315.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate is sourced from PubChem (CID 78765396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).