ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate

C20H21NO3S2 — CID 54452221

IUPACethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Sc1nc2ccc(OCC)cc2s1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S2/c1-4-23-15-10-11-16-17(12-15)25-20(21-16)26-18(19(22)24-5-2)14-8-6-13(3)7-9-14/h6-12,18H,4-5H2,1-3H3
InChIKeyWVSHUWPEFNZTLX-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.40
Rot. Bonds7

About ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate

ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate (PubChem CID 54452221) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
PubChem CID54452221
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Nameethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)C(Sc1nc2ccc(OCC)cc2s1)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3S2/c1-4-23-15-10-11-16-17(12-15)25-20(21-16)26-18(19(22)24-5-2)14-8-6-13(3)7-9-14/h6-12,18H,4-5H2,1-3H3
InChIKeyWVSHUWPEFNZTLX-UHFFFAOYSA-N
XLogP5.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 4172156
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41134136
(2R)-N-cyclopentyl-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982668
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4880785
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
(2R)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methyl-N-phenylbutanamide
CID 125117635
6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4519952
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate (CID 54452221) is ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate is CCOC(=O)C(Sc1nc2ccc(OCC)cc2s1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate?
The InChIKey is WVSHUWPEFNZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-4-23-15-10-11-16-17(12-15)25-20(21-16)26-18(19(22)24-5-2)14-8-6-13(3)7-9-14/h6-12,18H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate?
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate has a molecular weight of 387.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 54452221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).