bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate

C38H47NO4S — CID 57160380

IUPACbis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate
SMILESCCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3s2)C(=O)OC(C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H47NO4S/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3
InChIKeyAYIYFKHCGJFTMM-UHFFFAOYSA-N
MW613.86 g/mol
LogP9.92
Rot. Bonds17

About bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate

bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate (PubChem CID 57160380) has the molecular formula C38H47NO4S and a molecular weight of 613.86 g/mol. Its IUPAC name is bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate.

Molecular Properties

Compound Namebis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate
PubChem CID57160380
Molecular FormulaC38H47NO4S
Molecular Weight613.86 g/mol
Exact Mass613.32
IUPAC Namebis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate
SMILESCCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3s2)C(=O)OC(C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H47NO4S/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3
InChIKeyAYIYFKHCGJFTMM-UHFFFAOYSA-N
XLogP9.92
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate
CID 90715344
1-phenylethyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 78761188
[(2R)-1-amino-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846978
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895826
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
propan-2-yl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoate
CID 51256553
[1-(benzylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320336
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907009
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate?
The IUPAC name of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate (CID 57160380) is bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate.
What is the SMILES notation for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate?
The canonical SMILES for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate is CCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3s2)C(=O)OC(C)c2ccc(CCC)cc2)cc1.
What is the InChIKey of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate?
The InChIKey is AYIYFKHCGJFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO4S/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3.
What are the key properties of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate?
bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate has a molecular weight of 613.86 g/mol, XLogP of 9.92, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzothiazol-2-yl)butyl]pentanedioate is sourced from PubChem (CID 57160380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).