1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate

C18H17NO2S2 — CID 7352525

IUPAC1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C18H17NO2S2/c1-12-7-8-14(9-13(12)2)22-11-18(20)21-10-17-19-15-5-3-4-6-16(15)23-17/h3-9H,10-11H2,1-2H3
InChIKeyFPPOZWJTXXZGKB-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.75
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate

1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352525) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352525
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCc2nc3ccccc3s2)cc1C
InChIInChI=1S/C18H17NO2S2/c1-12-7-8-14(9-13(12)2)22-11-18(20)21-10-17-19-15-5-3-4-6-16(15)23-17/h3-9H,10-11H2,1-2H3
InChIKeyFPPOZWJTXXZGKB-UHFFFAOYSA-N
XLogP4.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788502
1,3-benzothiazol-2-ylmethyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 7212154
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399761
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352537
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898857
1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352525) is 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCc2nc3ccccc3s2)cc1C.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is FPPOZWJTXXZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-12-7-8-14(9-13(12)2)22-11-18(20)21-10-17-19-15-5-3-4-6-16(15)23-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate?
1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 343.47 g/mol, XLogP of 4.75, 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).