ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate

C16H16Cl2N2O4S — CID 1080646

IUPACethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N2O4S/c1-3-23-14(21)7-11-8-25-16(19-11)20-15(22)9(2)24-13-5-4-10(17)6-12(13)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,20,22)/t9-/m0/s1
InChIKeyHXMMGRFDZLXSRQ-VIFPVBQESA-N
MW403.29 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 1080646) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID1080646
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC Nameethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H16Cl2N2O4S/c1-3-23-14(21)7-11-8-25-16(19-11)20-15(22)9(2)24-13-5-4-10(17)6-12(13)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,20,22)/t9-/m0/s1
InChIKeyHXMMGRFDZLXSRQ-VIFPVBQESA-N
XLogP3.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 18287510
ethyl 2-[2-[2-(2,3-dichlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 55686119
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
ethyl 2-[2-(2-phenoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145095
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 30547645
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1291639
ethyl 2-[2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2348497
(2S)-2-(2,4-dichlorophenoxy)-N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30196289
2-(2,4-dichlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2917163
ethyl 2-[2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 24598315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 1080646) is ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HXMMGRFDZLXSRQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-3-23-14(21)7-11-8-25-16(19-11)20-15(22)9(2)24-13-5-4-10(17)6-12(13)18/h4-6,8-9H,3,7H2,1-2H3,(H,19,20,22)/t9-/m0/s1.
What are the key properties of ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 403.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1080646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).