ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate

C22H22Cl2N2O3S2 — CID 19439519

IUPACethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(SCC)c1
InChIInChI=1S/C22H22Cl2N2O3S2/c1-3-29-20(28)11-10-19(27)26(14-6-5-7-15(12-14)30-4-2)13-18-25-22-17(31-18)9-8-16(23)21(22)24/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKeyHYTMRGOFHYQHFD-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.59
Rot. Bonds9

About ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate

ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate (PubChem CID 19439519) has the molecular formula C22H22Cl2N2O3S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
PubChem CID19439519
Molecular FormulaC22H22Cl2N2O3S2
Molecular Weight497.47 g/mol
Exact Mass496.04
IUPAC Nameethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(SCC)c1
InChIInChI=1S/C22H22Cl2N2O3S2/c1-3-29-20(28)11-10-19(27)26(14-6-5-7-15(12-14)30-4-2)13-18-25-22-17(31-18)9-8-16(23)21(22)24/h5-9,12H,3-4,10-11,13H2,1-2H3
InChIKeyHYTMRGOFHYQHFD-UHFFFAOYSA-N
XLogP6.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-methylsulfanylanilino]-4-oxobutanoate
CID 19439410
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-fluoroanilino]-4-oxobutanoate
CID 19439338
ethyl 4-[2-chloro-N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439235
4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-2-methylsulfanylanilino]-4-oxobutanoic acid
CID 19439402
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
ethyl 4-[2-methylsulfanyl-N-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoate
CID 19439225
4-[N-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]anilino]-4-oxobutanoic acid
CID 19439484
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate (CID 19439519) is ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(SCC)c1.
What is the InChIKey of ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate?
The InChIKey is HYTMRGOFHYQHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S2/c1-3-29-20(28)11-10-19(27)26(14-6-5-7-15(12-14)30-4-2)13-18-25-22-17(31-18)9-8-16(23)21(22)24/h5-9,12H,3-4,10-11,13H2,1-2H3.
What are the key properties of ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate?
ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate has a molecular weight of 497.47 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(4,5-dichloro-1,3-benzothiazol-2-yl)methyl]-3-ethylsulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 19439519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).