ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C23H38N4O4S — CID 135507528

IUPACethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1
InChIInChI=1S/C23H38N4O4S/c1-3-30-22(29)23(2)17-32-21(27-23)19-9-8-18(16-20(19)28)31-15-5-4-11-25-13-7-14-26-12-6-10-24/h8-9,16,25-26,28H,3-7,10-15,17,24H2,1-2H3/t23-/m1/s1
InChIKeyGTIJBBLOXBDBNS-HSZRJFAPSA-N
MW466.65 g/mol
LogP2.28
Rot. Bonds16

About ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 135507528) has the molecular formula C23H38N4O4S and a molecular weight of 466.65 g/mol. Its IUPAC name is ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID135507528
Molecular FormulaC23H38N4O4S
Molecular Weight466.65 g/mol
Exact Mass466.26
IUPAC Nameethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1
InChIInChI=1S/C23H38N4O4S/c1-3-30-22(29)23(2)17-32-21(27-23)19-9-8-18(16-20(19)28)31-15-5-4-11-25-13-7-14-26-12-6-10-24/h8-9,16,25-26,28H,3-7,10-15,17,24H2,1-2H3/t23-/m1/s1
InChIKeyGTIJBBLOXBDBNS-HSZRJFAPSA-N
XLogP2.28
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Sp-420
CID 135511704
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135409259
(S)-4,5-dihydro-2-[2-hydroxy-4-(3,6,9-trioxadecyloxy)phenyl]-4-methyl-4-thiazolecarboxylic acid
CID 135530101
(S)-Ethyl 2-(2-hydroxy-4-(2-(2-methoxyethoxy)ethoxy)phenyl)-4-methyl-4,5-dihydrothiazole-4-carboxylate
CID 135923187
sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135923190
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135406890
ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135510006
sodium (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960750
(4S)-2-[2-hydroxy-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053597
(4S)-2-[4-[2-(carboxymethoxy)ethoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053598
(4S)-2-[4-(3-carboxypropoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053601
(4S)-2-[4-(5-carboxypentoxy)-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137053603

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 135507528) is ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCCCNCCCNCCCN)cc2O)=N1.
What is the InChIKey of ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is GTIJBBLOXBDBNS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H38N4O4S/c1-3-30-22(29)23(2)17-32-21(27-23)19-9-8-18(16-20(19)28)31-15-5-4-11-25-13-7-14-26-12-6-10-24/h8-9,16,25-26,28H,3-7,10-15,17,24H2,1-2H3/t23-/m1/s1.
What are the key properties of ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 466.65 g/mol, XLogP of 2.28, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135507528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).