ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate

C19H23N3O4S2 — CID 18912306

IUPACethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C19H23N3O4S2/c1-4-16(28-15-8-6-7-13(9-15)20-12(3)23)18(25)22-19-21-14(11-27-19)10-17(24)26-5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,23)(H,21,22,25)
InChIKeyMDKITKXDEPEFCC-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.72
Rot. Bonds9

About ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 18912306) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID18912306
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Nameethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(C)=O)c2)n1
InChIInChI=1S/C19H23N3O4S2/c1-4-16(28-15-8-6-7-13(9-15)20-12(3)23)18(25)22-19-21-14(11-27-19)10-17(24)26-5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,23)(H,21,22,25)
InChIKeyMDKITKXDEPEFCC-UHFFFAOYSA-N
XLogP3.72
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19298634
ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19320206
ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19321430
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19320638
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
ethyl 2-[2-(2-phenylsulfanylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 23801603
ethyl 2-[2-[2-(6-methylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46304781
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 2-[2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305259
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate (CID 18912306) is ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(CC)Sc2cccc(NC(C)=O)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is MDKITKXDEPEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-4-16(28-15-8-6-7-13(9-15)20-12(3)23)18(25)22-19-21-14(11-27-19)10-17(24)26-5-2/h6-9,11,16H,4-5,10H2,1-3H3,(H,20,23)(H,21,22,25).
What are the key properties of ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 421.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18912306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).