ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate

C18H17NO2S2 — CID 54064077

IUPACethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Sc1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S2/c1-3-21-17(20)16(13-10-8-12(2)9-11-13)23-18-19-14-6-4-5-7-15(14)22-18/h4-11,16H,3H2,1-2H3
InChIKeyMBSRSLOCQAUWCA-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.00
Rot. Bonds5

About ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate

ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate (PubChem CID 54064077) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
PubChem CID54064077
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Sc1nc2ccccc2s1)c1ccc(C)cc1
InChIInChI=1S/C18H17NO2S2/c1-3-21-17(20)16(13-10-8-12(2)9-11-13)23-18-19-14-6-4-5-7-15(14)22-18/h4-11,16H,3H2,1-2H3
InChIKeyMBSRSLOCQAUWCA-UHFFFAOYSA-N
XLogP5.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7757047
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
ethyl 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]-2-phenylacetate
CID 139649475
[(Z)-[1-amino-2-(1,3-benzothiazol-2-ylsulfanyl)ethylidene]amino] 4-methylbenzoate
CID 28886287
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate (CID 54064077) is ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate is CCOC(=O)C(Sc1nc2ccccc2s1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate?
The InChIKey is MBSRSLOCQAUWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-3-21-17(20)16(13-10-8-12(2)9-11-13)23-18-19-14-6-4-5-7-15(14)22-18/h4-11,16H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate?
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate has a molecular weight of 343.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate is sourced from PubChem (CID 54064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).