ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate

C29H31NO5S — CID 142699943

IUPACethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3nc4ccccc4s3)cc2)cc1)OCC
InChIInChI=1S/C29H31NO5S/c1-3-32-26(29(31)33-4-2)20-21-10-14-23(15-11-21)34-18-7-19-35-24-16-12-22(13-17-24)28-30-25-8-5-6-9-27(25)36-28/h5-6,8-17,26H,3-4,7,18-20H2,1-2H3/t26-/m0/s1
InChIKeyNMCLLTQICLAIOS-SANMLTNESA-N
MW505.64 g/mol
LogP6.32
Rot. Bonds13

About ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate

ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate (PubChem CID 142699943) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
PubChem CID142699943
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Nameethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3nc4ccccc4s3)cc2)cc1)OCC
InChIInChI=1S/C29H31NO5S/c1-3-32-26(29(31)33-4-2)20-21-10-14-23(15-11-21)34-18-7-19-35-24-16-12-22(13-17-24)28-30-25-8-5-6-9-27(25)36-28/h5-6,8-17,26H,3-4,7,18-20H2,1-2H3/t26-/m0/s1
InChIKeyNMCLLTQICLAIOS-SANMLTNESA-N
XLogP6.32
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl (2S)-2-ethoxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 91313495
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
ethyl 2-(1,3-benzothiazol-2-yloxy)-3-(4-hydroxyphenyl)propanoate
CID 142756451
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate?
The IUPAC name of ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate (CID 142699943) is ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate?
The canonical SMILES for ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)[C@H](Cc1ccc(OCCCOc2ccc(-c3nc4ccccc4s3)cc2)cc1)OCC.
What is the InChIKey of ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate?
The InChIKey is NMCLLTQICLAIOS-SANMLTNESA-N. The full InChI is InChI=1S/C29H31NO5S/c1-3-32-26(29(31)33-4-2)20-21-10-14-23(15-11-21)34-18-7-19-35-24-16-12-22(13-17-24)28-30-25-8-5-6-9-27(25)36-28/h5-6,8-17,26H,3-4,7,18-20H2,1-2H3/t26-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate?
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 505.64 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 142699943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).